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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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/2-968ce084/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/2-968ce084/inputs/seq.fa: 1 curr_seq: _agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaacUgggccUcgaUcgcgaaagggaUcgagUggcagcUcUcaaacUcagggaaaccUaaaacUUUaaacaUUaaagUcaUggcaaUccUgagccaagcUaaagcUaaacaacUaacagcUUUagaaggUgcagagacUagacgggagcUacccUaacggaUUcagccgagggUaaagggaUagUccaaUUcUcaacaUcgcgaUUgUUgaUggcagcgaaagUUgcagagagaaUgaaaaUccgc 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 249 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: 1250 n_atoms_counter: 1250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..........(((((((((........))))))..))).((((((...(((((((...((....(((((((...)))))))...))...))))))).....((((((((...........))))))))..(((......)))....))))))((((((..(((......)))))))))...((((..((..((((((..((((((....)).))))(((((....)))))...))))))))..)))).._ nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 10, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 70, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 66, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 65, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 64, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 59, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 58, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 54, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 53, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 52, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 51, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 50, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 49, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 48, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 108, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 107, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 106, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 105, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 104, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 103, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 102, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 101, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 132, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 131, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 131, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 130, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 44, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 43, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 42, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 41, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 40, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 39, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 162, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 161, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 160, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 157, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 156, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 155, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 154, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 153, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 152, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 204, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 203, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 202, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 201, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 200, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 199, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 220, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 219, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 219, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 218, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 218, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 217, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 217, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 216, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 216, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 196, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 195, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 194, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 193, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 192, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 191, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 188, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 187, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 184, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 183, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 182, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 181, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 246 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 249.000000 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: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_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: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 7020.305060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7020.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311773 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.000 local terms energy: -969.058541 where: bonds (distance) C4'-P energy: -241.923 bonds (distance) P-C4' energy: -223.663 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -209.129 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 8011.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -578.259290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.862736 (E_RNA) where: Base-Base interactions energy: -854.952 where: short stacking energy: -451.231 Base-Backbone interact. energy: -0.997 local terms energy: -604.913498 where: bonds (distance) C4'-P energy: -143.218 bonds (distance) P-C4' energy: -159.383 flat angles C4'-P-C4' energy: -131.274 flat angles P-C4'-P energy: -73.548 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: 882.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -883.932861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.932861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.150846 (E_RNA) where: Base-Base interactions energy: -946.974 where: short stacking energy: -484.792 Base-Backbone interact. energy: -3.038 local terms energy: -597.138792 where: bonds (distance) C4'-P energy: -143.231 bonds (distance) P-C4' energy: -143.574 flat angles C4'-P-C4' energy: -127.390 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -107.285 Dist. restrs. and SS energy: 663.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -808.429164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.429164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.493192 (E_RNA) where: Base-Base interactions energy: -879.231 where: short stacking energy: -426.053 Base-Backbone interact. energy: -0.206 local terms energy: -616.056925 where: bonds (distance) C4'-P energy: -143.984 bonds (distance) P-C4' energy: -154.640 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -80.666 tors. eta vs tors. theta energy: -105.569 Dist. restrs. and SS energy: 687.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -775.722541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.722541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.552985 (E_RNA) where: Base-Base interactions energy: -790.030 where: short stacking energy: -359.032 Base-Backbone interact. energy: 0.367 local terms energy: -526.889272 where: bonds (distance) C4'-P energy: -140.731 bonds (distance) P-C4' energy: -125.153 flat angles C4'-P-C4' energy: -116.802 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: 540.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -746.405785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.405785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.110665 (E_RNA) where: Base-Base interactions energy: -720.248 where: short stacking energy: -313.571 Base-Backbone interact. energy: -1.017 local terms energy: -535.845671 where: bonds (distance) C4'-P energy: -140.142 bonds (distance) P-C4' energy: -140.798 flat angles C4'-P-C4' energy: -130.360 flat angles P-C4'-P energy: -69.532 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 510.705 (S_DIST_RNA) chem. 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: -642.036469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.036469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.793719 (E_RNA) where: Base-Base interactions energy: -672.153 where: short stacking energy: -330.842 Base-Backbone interact. energy: -0.018 local terms energy: -515.622526 where: bonds (distance) C4'-P energy: -129.532 bonds (distance) P-C4' energy: -142.693 flat angles C4'-P-C4' energy: -100.665 flat angles P-C4'-P energy: -74.106 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 545.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -825.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.085870 (E_RNA) where: Base-Base interactions energy: -741.120 where: short stacking energy: -326.874 Base-Backbone interact. energy: -0.500 local terms energy: -542.466375 where: bonds (distance) C4'-P energy: -132.034 bonds (distance) P-C4' energy: -143.744 flat angles C4'-P-C4' energy: -130.658 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -86.505 Dist. restrs. and SS energy: 458.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -511.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.053940 (E_RNA) where: Base-Base interactions energy: -523.899 where: short stacking energy: -261.301 Base-Backbone interact. energy: 3.013 local terms energy: -433.167857 where: bonds (distance) C4'-P energy: -115.398 bonds (distance) P-C4' energy: -118.557 flat angles C4'-P-C4' energy: -108.513 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 442.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -678.088415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.088415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.151285 (E_RNA) where: Base-Base interactions energy: -609.316 where: short stacking energy: -262.449 Base-Backbone interact. energy: -4.540 local terms energy: -399.295498 where: bonds (distance) C4'-P energy: -98.648 bonds (distance) P-C4' energy: -124.155 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 335.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -527.960504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.189444 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -217.951 Base-Backbone interact. energy: 1.714 local terms energy: -441.732166 where: bonds (distance) C4'-P energy: -125.241 bonds (distance) P-C4' energy: -134.509 flat angles C4'-P-C4' energy: -117.518 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 359.229 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1289.414172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.414172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.506622 (E_RNA) where: Base-Base interactions energy: -1039.832 where: short stacking energy: -459.381 Base-Backbone interact. energy: -1.205 local terms energy: -674.469751 where: bonds (distance) C4'-P energy: -169.737 bonds (distance) P-C4' energy: -156.129 flat angles C4'-P-C4' energy: -147.559 flat angles P-C4'-P energy: -99.960 tors. eta vs tors. theta energy: -101.084 Dist. restrs. and SS energy: 426.092 (S_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: -1704.485277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.485277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.819881 (E_RNA) where: Base-Base interactions energy: -1253.139 where: short stacking energy: -546.081 Base-Backbone interact. energy: -3.274 local terms energy: -701.406501 where: bonds (distance) C4'-P energy: -150.091 bonds (distance) P-C4' energy: -162.467 flat angles C4'-P-C4' energy: -150.107 flat angles P-C4'-P energy: -99.641 tors. eta vs tors. theta energy: -139.099 Dist. restrs. and SS energy: 253.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1443.497096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.754274 (E_RNA) where: Base-Base interactions energy: -1109.419 where: short stacking energy: -487.500 Base-Backbone interact. energy: -1.165 local terms energy: -614.169963 where: bonds (distance) C4'-P energy: -139.509 bonds (distance) P-C4' energy: -141.636 flat angles C4'-P-C4' energy: -133.001 flat angles P-C4'-P energy: -85.386 tors. eta vs tors. theta energy: -114.639 Dist. restrs. and SS energy: 281.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1345.293747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.293747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.809752 (E_RNA) where: Base-Base interactions energy: -983.664 where: short stacking energy: -448.750 Base-Backbone interact. energy: -0.043 local terms energy: -585.102894 where: bonds (distance) C4'-P energy: -128.401 bonds (distance) P-C4' energy: -166.220 flat angles C4'-P-C4' energy: -129.283 flat angles P-C4'-P energy: -77.676 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: 223.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1458.416835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.416835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.526388 (E_RNA) where: Base-Base interactions energy: -1069.351 where: short stacking energy: -450.104 Base-Backbone interact. energy: 0.531 local terms energy: -568.706981 where: bonds (distance) C4'-P energy: -135.321 bonds (distance) P-C4' energy: -140.707 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -83.827 tors. eta vs tors. theta energy: -82.356 Dist. restrs. and SS energy: 179.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1416.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.044837 (E_RNA) where: Base-Base interactions energy: -1015.561 where: short stacking energy: -457.480 Base-Backbone interact. energy: -0.572 local terms energy: -558.912154 where: bonds (distance) C4'-P energy: -120.980 bonds (distance) P-C4' energy: -148.038 flat angles C4'-P-C4' energy: -104.757 flat angles P-C4'-P energy: -72.501 tors. eta vs tors. theta energy: -112.637 Dist. restrs. and SS energy: 158.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1110.670894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.670894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.593890 (E_RNA) where: Base-Base interactions energy: -797.921 where: short stacking energy: -377.421 Base-Backbone interact. energy: -1.045 local terms energy: -518.627725 where: bonds (distance) C4'-P energy: -132.901 bonds (distance) P-C4' energy: -124.593 flat angles C4'-P-C4' energy: -126.208 flat angles P-C4'-P energy: -64.227 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 206.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1315.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.667259 (E_RNA) where: Base-Base interactions energy: -905.729 where: short stacking energy: -395.878 Base-Backbone interact. energy: -4.260 local terms energy: -542.678176 where: bonds (distance) C4'-P energy: -122.537 bonds (distance) P-C4' energy: -131.299 flat angles C4'-P-C4' energy: -130.072 flat angles P-C4'-P energy: -77.008 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: 137.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1118.710912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.710912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.348518 (E_RNA) where: Base-Base interactions energy: -776.021 where: short stacking energy: -342.123 Base-Backbone interact. energy: 2.606 local terms energy: -477.934125 where: bonds (distance) C4'-P energy: -125.514 bonds (distance) P-C4' energy: -116.289 flat angles C4'-P-C4' energy: -111.067 flat angles P-C4'-P energy: -65.456 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 132.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1012.615160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.592172 (E_RNA) where: Base-Base interactions energy: -728.254 where: short stacking energy: -317.971 Base-Backbone interact. energy: 0.375 local terms energy: -447.713496 where: bonds (distance) C4'-P energy: -109.811 bonds (distance) P-C4' energy: -118.566 flat angles C4'-P-C4' energy: -123.333 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 162.977 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1882.155115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.155115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.875052 (E_RNA) where: Base-Base interactions energy: -1329.860 where: short stacking energy: -584.600 Base-Backbone interact. energy: 2.855 local terms energy: -698.869970 where: bonds (distance) C4'-P energy: -158.264 bonds (distance) P-C4' energy: -136.483 flat angles C4'-P-C4' energy: -144.783 flat angles P-C4'-P energy: -98.779 tors. eta vs tors. theta energy: -160.561 Dist. restrs. and SS energy: 143.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1482.658354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.658354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.507714 (E_RNA) where: Base-Base interactions energy: -1070.724 where: short stacking energy: -501.259 Base-Backbone interact. energy: -1.458 local terms energy: -654.326099 where: bonds (distance) C4'-P energy: -154.871 bonds (distance) P-C4' energy: -157.641 flat angles C4'-P-C4' energy: -134.019 flat angles P-C4'-P energy: -87.500 tors. eta vs tors. theta energy: -120.296 Dist. restrs. and SS energy: 243.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1749.920279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.920279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.455092 (E_RNA) where: Base-Base interactions energy: -1244.873 where: short stacking energy: -523.225 Base-Backbone interact. energy: 1.802 local terms energy: -636.384052 where: bonds (distance) C4'-P energy: -142.795 bonds (distance) P-C4' energy: -138.709 flat angles C4'-P-C4' energy: -134.481 flat angles P-C4'-P energy: -82.432 tors. eta vs tors. theta energy: -137.968 Dist. restrs. and SS energy: 129.535 (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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1561.968451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.968451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.770679 (E_RNA) where: Base-Base interactions energy: -1093.368 where: short stacking energy: -468.727 Base-Backbone interact. energy: 0.994 local terms energy: -612.395918 where: bonds (distance) C4'-P energy: -138.616 bonds (distance) P-C4' energy: -153.069 flat angles C4'-P-C4' energy: -128.625 flat angles P-C4'-P energy: -73.293 tors. eta vs tors. theta energy: -118.793 Dist. restrs. and SS energy: 142.802 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1663.411948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.411948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.392896 (E_RNA) where: Base-Base interactions energy: -1155.593 where: short stacking energy: -474.294 Base-Backbone interact. energy: 1.208 local terms energy: -612.008255 where: bonds (distance) C4'-P energy: -152.719 bonds (distance) P-C4' energy: -141.508 flat angles C4'-P-C4' energy: -119.030 flat angles P-C4'-P energy: -85.053 tors. eta vs tors. theta energy: -113.699 Dist. restrs. and SS energy: 102.981 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1557.122130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.122130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.554380 (E_RNA) where: Base-Base interactions energy: -1071.201 where: short stacking energy: -430.188 Base-Backbone interact. energy: 0.384 local terms energy: -573.737731 where: bonds (distance) C4'-P energy: -135.108 bonds (distance) P-C4' energy: -144.177 flat angles C4'-P-C4' energy: -115.792 flat angles P-C4'-P energy: -86.159 tors. eta vs tors. theta energy: -92.501 Dist. restrs. and SS energy: 87.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1547.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.273493 (E_RNA) where: Base-Base interactions energy: -1118.910 where: short stacking energy: -445.746 Base-Backbone interact. energy: -0.902 local terms energy: -530.461793 where: bonds (distance) C4'-P energy: -99.279 bonds (distance) P-C4' energy: -120.440 flat angles C4'-P-C4' energy: -125.664 flat angles P-C4'-P energy: -90.844 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: 102.690 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1344.717314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.717314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.948282 (E_RNA) where: Base-Base interactions energy: -930.675 where: short stacking energy: -417.002 Base-Backbone interact. energy: -0.551 local terms energy: -507.722498 where: bonds (distance) C4'-P energy: -97.178 bonds (distance) P-C4' energy: -116.914 flat angles C4'-P-C4' energy: -127.314 flat angles P-C4'-P energy: -73.527 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: 94.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1315.567824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.567824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.930573 (E_RNA) where: Base-Base interactions energy: -916.157 where: short stacking energy: -388.425 Base-Backbone interact. energy: 2.183 local terms energy: -488.957299 where: bonds (distance) C4'-P energy: -108.945 bonds (distance) P-C4' energy: -124.718 flat angles C4'-P-C4' energy: -111.413 flat angles P-C4'-P energy: -68.466 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: 87.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1240.829386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.829386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.852281 (E_RNA) where: Base-Base interactions energy: -824.886 where: short stacking energy: -331.183 Base-Backbone interact. energy: -1.545 local terms energy: -487.421003 where: bonds (distance) C4'-P energy: -129.260 bonds (distance) P-C4' energy: -106.507 flat angles C4'-P-C4' energy: -126.561 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -70.072 Dist. restrs. and SS energy: 73.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -2038.608071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.608071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.182400 (E_RNA) where: Base-Base interactions energy: -1429.838 where: short stacking energy: -596.348 Base-Backbone interact. energy: 2.790 local terms energy: -686.134131 where: bonds (distance) C4'-P energy: -149.941 bonds (distance) P-C4' energy: -153.949 flat angles C4'-P-C4' energy: -156.460 flat angles P-C4'-P energy: -78.811 tors. eta vs tors. theta energy: -146.974 Dist. restrs. and SS energy: 74.574 (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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -2003.292518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.292518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.311446 (E_RNA) where: Base-Base interactions energy: -1343.910 where: short stacking energy: -571.191 Base-Backbone interact. energy: -4.637 local terms energy: -720.763978 where: bonds (distance) C4'-P energy: -152.839 bonds (distance) P-C4' energy: -161.771 flat angles C4'-P-C4' energy: -137.642 flat angles P-C4'-P energy: -120.571 tors. eta vs tors. theta energy: -147.941 Dist. restrs. and SS energy: 66.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1632.540625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.540625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.020979 (E_RNA) where: Base-Base interactions energy: -1146.580 where: short stacking energy: -489.921 Base-Backbone interact. energy: -1.932 local terms energy: -628.508903 where: bonds (distance) C4'-P energy: -139.355 bonds (distance) P-C4' energy: -152.906 flat angles C4'-P-C4' energy: -147.108 flat angles P-C4'-P energy: -91.448 tors. eta vs tors. theta energy: -97.693 Dist. restrs. and SS energy: 144.480 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1863.146148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.146148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.645151 (E_RNA) where: Base-Base interactions energy: -1265.953 where: short stacking energy: -542.778 Base-Backbone interact. energy: -4.644 local terms energy: -659.047959 where: bonds (distance) C4'-P energy: -136.365 bonds (distance) P-C4' energy: -147.228 flat angles C4'-P-C4' energy: -142.754 flat angles P-C4'-P energy: -90.008 tors. eta vs tors. theta energy: -142.693 Dist. restrs. and SS energy: 66.499 (S_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: 5 Temperature: 1.100000 Total energy: -1602.335290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.335290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.969898 (E_RNA) where: Base-Base interactions energy: -1117.174 where: short stacking energy: -474.113 Base-Backbone interact. energy: 0.463 local terms energy: -597.258252 where: bonds (distance) C4'-P energy: -132.690 bonds (distance) P-C4' energy: -149.352 flat angles C4'-P-C4' energy: -123.387 flat angles P-C4'-P energy: -76.578 tors. eta vs tors. theta energy: -115.250 Dist. restrs. and SS energy: 111.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1713.825549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.825549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.655792 (E_RNA) where: Base-Base interactions energy: -1180.205 where: short stacking energy: -471.934 Base-Backbone interact. energy: -1.497 local terms energy: -572.953634 where: bonds (distance) C4'-P energy: -124.667 bonds (distance) P-C4' energy: -125.237 flat angles C4'-P-C4' energy: -124.322 flat angles P-C4'-P energy: -85.513 tors. eta vs tors. theta energy: -113.214 Dist. restrs. and SS energy: 40.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1592.241269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.241269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.178877 (E_RNA) where: Base-Base interactions energy: -1059.380 where: short stacking energy: -451.609 Base-Backbone interact. energy: -3.902 local terms energy: -602.897118 where: bonds (distance) C4'-P energy: -124.709 bonds (distance) P-C4' energy: -144.376 flat angles C4'-P-C4' energy: -131.152 flat angles P-C4'-P energy: -88.320 tors. eta vs tors. theta energy: -114.339 Dist. restrs. and SS energy: 73.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1476.039607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.039607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.798919 (E_RNA) where: Base-Base interactions energy: -994.808 where: short stacking energy: -408.370 Base-Backbone interact. energy: -3.035 local terms energy: -543.956422 where: bonds (distance) C4'-P energy: -135.106 bonds (distance) P-C4' energy: -107.322 flat angles C4'-P-C4' energy: -124.202 flat angles P-C4'-P energy: -86.762 tors. eta vs tors. theta energy: -90.565 Dist. restrs. and SS energy: 65.759 (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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1417.824735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.824735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.895255 (E_RNA) where: Base-Base interactions energy: -989.496 where: short stacking energy: -394.797 Base-Backbone interact. energy: 8.959 local terms energy: -497.357670 where: bonds (distance) C4'-P energy: -98.565 bonds (distance) P-C4' energy: -122.732 flat angles C4'-P-C4' energy: -131.137 flat angles P-C4'-P energy: -70.261 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 60.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1384.405578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.405578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.447703 (E_RNA) where: Base-Base interactions energy: -973.680 where: short stacking energy: -359.081 Base-Backbone interact. energy: -3.396 local terms energy: -453.371141 where: bonds (distance) C4'-P energy: -102.001 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -69.713 Dist. restrs. and SS energy: 46.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2143.190134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.190134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.960584 (E_RNA) where: Base-Base interactions energy: -1429.501 where: short stacking energy: -608.109 Base-Backbone interact. energy: -3.290 local terms energy: -761.170024 where: bonds (distance) C4'-P energy: -172.038 bonds (distance) P-C4' energy: -161.074 flat angles C4'-P-C4' energy: -168.061 flat angles P-C4'-P energy: -96.798 tors. eta vs tors. theta energy: -163.199 Dist. restrs. and SS energy: 50.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2111.284635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.284635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.731365 (E_RNA) where: Base-Base interactions energy: -1453.281 where: short stacking energy: -650.715 Base-Backbone interact. energy: -3.283 local terms energy: -711.167284 where: bonds (distance) C4'-P energy: -141.986 bonds (distance) P-C4' energy: -141.555 flat angles C4'-P-C4' energy: -153.417 flat angles P-C4'-P energy: -111.207 tors. eta vs tors. theta energy: -163.002 Dist. restrs. and SS energy: 56.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -2035.730985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.730985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.376187 (E_RNA) where: Base-Base interactions energy: -1391.878 where: short stacking energy: -574.138 Base-Backbone interact. energy: -0.763 local terms energy: -694.735143 where: bonds (distance) C4'-P energy: -155.782 bonds (distance) P-C4' energy: -147.781 flat angles C4'-P-C4' energy: -141.432 flat angles P-C4'-P energy: -91.418 tors. eta vs tors. theta energy: -158.323 Dist. restrs. and SS energy: 51.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1714.087667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.087667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.338792 (E_RNA) where: Base-Base interactions energy: -1203.518 where: short stacking energy: -508.934 Base-Backbone interact. energy: 0.385 local terms energy: -619.206211 where: bonds (distance) C4'-P energy: -141.203 bonds (distance) P-C4' energy: -126.657 flat angles C4'-P-C4' energy: -126.947 flat angles P-C4'-P energy: -101.166 tors. eta vs tors. theta energy: -123.234 Dist. restrs. and SS energy: 108.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1869.198587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.198587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.963648 (E_RNA) where: Base-Base interactions energy: -1268.060 where: short stacking energy: -509.748 Base-Backbone interact. energy: -4.276 local terms energy: -640.627186 where: bonds (distance) C4'-P energy: -128.728 bonds (distance) P-C4' energy: -149.560 flat angles C4'-P-C4' energy: -152.458 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -126.573 Dist. restrs. and SS energy: 43.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1638.730381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.730381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.938590 (E_RNA) where: Base-Base interactions energy: -1141.877 where: short stacking energy: -453.684 Base-Backbone interact. energy: -1.373 local terms energy: -584.687996 where: bonds (distance) C4'-P energy: -134.861 bonds (distance) P-C4' energy: -136.015 flat angles C4'-P-C4' energy: -133.324 flat angles P-C4'-P energy: -79.179 tors. eta vs tors. theta energy: -101.309 Dist. restrs. and SS energy: 89.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1756.036471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.036471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.791165 (E_RNA) where: Base-Base interactions energy: -1228.294 where: short stacking energy: -516.509 Base-Backbone interact. energy: 0.786 local terms energy: -596.283232 where: bonds (distance) C4'-P energy: -127.450 bonds (distance) P-C4' energy: -127.986 flat angles C4'-P-C4' energy: -121.915 flat angles P-C4'-P energy: -93.704 tors. eta vs tors. theta energy: -125.228 Dist. restrs. and SS energy: 67.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1572.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.802936 (E_RNA) where: Base-Base interactions energy: -1092.642 where: short stacking energy: -467.208 Base-Backbone interact. energy: -0.590 local terms energy: -543.570347 where: bonds (distance) C4'-P energy: -108.631 bonds (distance) P-C4' energy: -127.867 flat angles C4'-P-C4' energy: -122.325 flat angles P-C4'-P energy: -86.038 tors. eta vs tors. theta energy: -98.709 Dist. restrs. and SS energy: 63.858 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1563.988217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.988217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.517007 (E_RNA) where: Base-Base interactions energy: -1101.943 where: short stacking energy: -460.542 Base-Backbone interact. energy: -0.395 local terms energy: -516.179194 where: bonds (distance) C4'-P energy: -117.953 bonds (distance) P-C4' energy: -113.712 flat angles C4'-P-C4' energy: -102.097 flat angles P-C4'-P energy: -84.710 tors. eta vs tors. theta energy: -97.706 Dist. restrs. and SS energy: 54.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1478.484451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.484451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.367836 (E_RNA) where: Base-Base interactions energy: -1027.945 where: short stacking energy: -404.053 Base-Backbone interact. energy: -1.286 local terms energy: -499.136240 where: bonds (distance) C4'-P energy: -104.795 bonds (distance) P-C4' energy: -139.888 flat angles C4'-P-C4' energy: -112.213 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 49.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2188.364584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.364584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.149644 (E_RNA) where: Base-Base interactions energy: -1492.344 where: short stacking energy: -677.739 Base-Backbone interact. energy: -0.128 local terms energy: -739.678184 where: bonds (distance) C4'-P energy: -146.987 bonds (distance) P-C4' energy: -144.194 flat angles C4'-P-C4' energy: -160.376 flat angles P-C4'-P energy: -115.234 tors. eta vs tors. theta energy: -172.888 Dist. restrs. and SS energy: 43.785 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2139.357402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.357402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.585949 (E_RNA) where: Base-Base interactions energy: -1474.668 where: short stacking energy: -602.502 Base-Backbone interact. energy: -5.308 local terms energy: -699.610138 where: bonds (distance) C4'-P energy: -134.876 bonds (distance) P-C4' energy: -166.502 flat angles C4'-P-C4' energy: -146.361 flat angles P-C4'-P energy: -93.141 tors. eta vs tors. theta energy: -158.731 Dist. restrs. and SS energy: 40.229 (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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2166.574051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.574051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.919367 (E_RNA) where: Base-Base interactions energy: -1485.683 where: short stacking energy: -634.910 Base-Backbone interact. energy: -4.554 local terms energy: -726.681964 where: bonds (distance) C4'-P energy: -152.176 bonds (distance) P-C4' energy: -157.765 flat angles C4'-P-C4' energy: -151.834 flat angles P-C4'-P energy: -92.818 tors. eta vs tors. theta energy: -172.089 Dist. restrs. and SS energy: 50.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1967.856015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.856015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.141216 (E_RNA) where: Base-Base interactions energy: -1319.934 where: short stacking energy: -540.428 Base-Backbone interact. energy: -2.016 local terms energy: -691.190999 where: bonds (distance) C4'-P energy: -141.398 bonds (distance) P-C4' energy: -144.552 flat angles C4'-P-C4' energy: -158.965 flat angles P-C4'-P energy: -104.222 tors. eta vs tors. theta energy: -142.054 Dist. restrs. and SS energy: 45.285 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1673.319219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.319219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.941779 (E_RNA) where: Base-Base interactions energy: -1136.472 where: short stacking energy: -496.202 Base-Backbone interact. energy: -1.481 local terms energy: -611.988921 where: bonds (distance) C4'-P energy: -116.105 bonds (distance) P-C4' energy: -144.667 flat angles C4'-P-C4' energy: -137.229 flat angles P-C4'-P energy: -86.352 tors. eta vs tors. theta energy: -127.636 Dist. restrs. and SS energy: 76.623 (S_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: 7 Temperature: 1.150000 Total energy: -1838.639528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.639528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.772253 (E_RNA) where: Base-Base interactions energy: -1273.299 where: short stacking energy: -514.074 Base-Backbone interact. energy: -3.533 local terms energy: -612.939981 where: bonds (distance) C4'-P energy: -123.646 bonds (distance) P-C4' energy: -132.802 flat angles C4'-P-C4' energy: -136.085 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -131.230 Dist. restrs. and SS energy: 51.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1582.775215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.775215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.311886 (E_RNA) where: Base-Base interactions energy: -1097.211 where: short stacking energy: -437.121 Base-Backbone interact. energy: -0.733 local terms energy: -569.367711 where: bonds (distance) C4'-P energy: -129.994 bonds (distance) P-C4' energy: -132.836 flat angles C4'-P-C4' energy: -132.712 flat angles P-C4'-P energy: -74.807 tors. eta vs tors. theta energy: -99.018 Dist. restrs. and SS energy: 84.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1636.532423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.532423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.424780 (E_RNA) where: Base-Base interactions energy: -1084.762 where: short stacking energy: -463.081 Base-Backbone interact. energy: -0.857 local terms energy: -601.805804 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -139.079 flat angles C4'-P-C4' energy: -132.926 flat angles P-C4'-P energy: -83.582 tors. eta vs tors. theta energy: -126.353 Dist. restrs. and SS energy: 50.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1601.822071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.822071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.024661 (E_RNA) where: Base-Base interactions energy: -1138.785 where: short stacking energy: -441.087 Base-Backbone interact. energy: -0.030 local terms energy: -502.209639 where: bonds (distance) C4'-P energy: -109.960 bonds (distance) P-C4' energy: -121.538 flat angles C4'-P-C4' energy: -116.893 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -97.812 Dist. restrs. and SS energy: 39.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1607.520589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.520589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.163336 (E_RNA) where: Base-Base interactions energy: -1097.847 where: short stacking energy: -442.478 Base-Backbone interact. energy: 1.046 local terms energy: -543.362836 where: bonds (distance) C4'-P energy: -130.509 bonds (distance) P-C4' energy: -122.598 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -80.533 tors. eta vs tors. theta energy: -101.375 Dist. restrs. and SS energy: 32.643 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2304.084088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.084088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.890715 (E_RNA) where: Base-Base interactions energy: -1591.782 where: short stacking energy: -688.014 Base-Backbone interact. energy: -2.031 local terms energy: -746.078287 where: bonds (distance) C4'-P energy: -145.807 bonds (distance) P-C4' energy: -152.823 flat angles C4'-P-C4' energy: -161.917 flat angles P-C4'-P energy: -106.297 tors. eta vs tors. theta energy: -179.234 Dist. restrs. and SS energy: 35.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2243.782265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.782265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.913954 (E_RNA) where: Base-Base interactions energy: -1558.114 where: short stacking energy: -674.193 Base-Backbone interact. energy: -1.735 local terms energy: -717.065418 where: bonds (distance) C4'-P energy: -138.386 bonds (distance) P-C4' energy: -148.400 flat angles C4'-P-C4' energy: -174.432 flat angles P-C4'-P energy: -84.147 tors. eta vs tors. theta energy: -171.700 Dist. restrs. and SS energy: 33.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2183.602378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.602378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.532597 (E_RNA) where: Base-Base interactions energy: -1520.839 where: short stacking energy: -660.765 Base-Backbone interact. energy: -2.913 local terms energy: -705.780518 where: bonds (distance) C4'-P energy: -130.866 bonds (distance) P-C4' energy: -136.170 flat angles C4'-P-C4' energy: -166.551 flat angles P-C4'-P energy: -99.948 tors. eta vs tors. theta energy: -172.245 Dist. restrs. and SS energy: 45.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -2082.856389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.882320 (E_RNA) where: Base-Base interactions energy: -1413.009 where: short stacking energy: -620.333 Base-Backbone interact. energy: -2.011 local terms energy: -707.862031 where: bonds (distance) C4'-P energy: -133.724 bonds (distance) P-C4' energy: -147.560 flat angles C4'-P-C4' energy: -159.385 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -160.867 Dist. restrs. and SS energy: 40.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -2009.046494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.046494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.681457 (E_RNA) where: Base-Base interactions energy: -1395.905 where: short stacking energy: -572.292 Base-Backbone interact. energy: -2.321 local terms energy: -652.455411 where: bonds (distance) C4'-P energy: -124.283 bonds (distance) P-C4' energy: -152.263 flat angles C4'-P-C4' energy: -143.707 flat angles P-C4'-P energy: -82.844 tors. eta vs tors. theta energy: -149.358 Dist. restrs. and SS energy: 41.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1679.741179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.741179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.017716 (E_RNA) where: Base-Base interactions energy: -1167.857 where: short stacking energy: -486.855 Base-Backbone interact. energy: -1.591 local terms energy: -573.570113 where: bonds (distance) C4'-P energy: -121.415 bonds (distance) P-C4' energy: -128.960 flat angles C4'-P-C4' energy: -129.569 flat angles P-C4'-P energy: -70.204 tors. eta vs tors. theta energy: -123.423 Dist. restrs. and SS energy: 63.277 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1734.970638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.970638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.930606 (E_RNA) where: Base-Base interactions energy: -1197.675 where: short stacking energy: -501.255 Base-Backbone interact. energy: -2.731 local terms energy: -583.524470 where: bonds (distance) C4'-P energy: -120.498 bonds (distance) P-C4' energy: -137.264 flat angles C4'-P-C4' energy: -141.603 flat angles P-C4'-P energy: -66.520 tors. eta vs tors. theta energy: -117.640 Dist. restrs. and SS energy: 48.960 (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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1556.248911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.248911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.134615 (E_RNA) where: Base-Base interactions energy: -1073.676 where: short stacking energy: -449.863 Base-Backbone interact. energy: 1.992 local terms energy: -556.450614 where: bonds (distance) C4'-P energy: -125.669 bonds (distance) P-C4' energy: -140.898 flat angles C4'-P-C4' energy: -107.240 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -107.214 Dist. restrs. and SS energy: 71.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1657.468957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.468957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.795856 (E_RNA) where: Base-Base interactions energy: -1170.255 where: short stacking energy: -457.006 Base-Backbone interact. energy: -3.194 local terms energy: -524.346255 where: bonds (distance) C4'-P energy: -119.628 bonds (distance) P-C4' energy: -100.248 flat angles C4'-P-C4' energy: -130.446 flat angles P-C4'-P energy: -65.027 tors. eta vs tors. theta energy: -108.998 Dist. restrs. and SS energy: 40.327 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1622.115107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.115107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.768576 (E_RNA) where: Base-Base interactions energy: -1149.016 where: short stacking energy: -437.580 Base-Backbone interact. energy: 10.748 local terms energy: -503.500808 where: bonds (distance) C4'-P energy: -122.098 bonds (distance) P-C4' energy: -106.995 flat angles C4'-P-C4' energy: -130.954 flat angles P-C4'-P energy: -56.143 tors. eta vs tors. theta energy: -87.311 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2318.930042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.930042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.876333 (E_RNA) where: Base-Base interactions energy: -1583.713 where: short stacking energy: -702.964 Base-Backbone interact. energy: -1.697 local terms energy: -773.465985 where: bonds (distance) C4'-P energy: -145.813 bonds (distance) P-C4' energy: -176.575 flat angles C4'-P-C4' energy: -164.674 flat angles P-C4'-P energy: -106.828 tors. eta vs tors. theta energy: -179.576 Dist. restrs. and SS energy: 39.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2258.822891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.822891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.547774 (E_RNA) where: Base-Base interactions energy: -1531.416 where: short stacking energy: -639.690 Base-Backbone interact. energy: -0.935 local terms energy: -760.196516 where: bonds (distance) C4'-P energy: -142.442 bonds (distance) P-C4' energy: -158.028 flat angles C4'-P-C4' energy: -165.860 flat angles P-C4'-P energy: -108.170 tors. eta vs tors. theta energy: -185.697 Dist. restrs. and SS energy: 33.725 (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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2251.629950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.629950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.483565 (E_RNA) where: Base-Base interactions energy: -1572.347 where: short stacking energy: -659.777 Base-Backbone interact. energy: 0.132 local terms energy: -714.267844 where: bonds (distance) C4'-P energy: -155.346 bonds (distance) P-C4' energy: -136.315 flat angles C4'-P-C4' energy: -146.689 flat angles P-C4'-P energy: -99.891 tors. eta vs tors. theta energy: -176.027 Dist. restrs. and SS energy: 34.854 (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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2089.136876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.136876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.895858 (E_RNA) where: Base-Base interactions energy: -1391.248 where: short stacking energy: -620.350 Base-Backbone interact. energy: -1.091 local terms energy: -722.556521 where: bonds (distance) C4'-P energy: -143.865 bonds (distance) P-C4' energy: -156.273 flat angles C4'-P-C4' energy: -153.485 flat angles P-C4'-P energy: -93.270 tors. eta vs tors. theta energy: -175.664 Dist. restrs. and SS energy: 25.759 (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: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1998.133292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.133292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.010924 (E_RNA) where: Base-Base interactions energy: -1391.047 where: short stacking energy: -595.770 Base-Backbone interact. energy: -1.100 local terms energy: -657.863654 where: bonds (distance) C4'-P energy: -118.585 bonds (distance) P-C4' energy: -136.096 flat angles C4'-P-C4' energy: -154.094 flat angles P-C4'-P energy: -89.362 tors. eta vs tors. theta energy: -159.727 Dist. restrs. and SS energy: 51.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1832.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.167566 (E_RNA) where: Base-Base interactions energy: -1252.011 where: short stacking energy: -532.385 Base-Backbone interact. energy: -3.977 local terms energy: -620.179456 where: bonds (distance) C4'-P energy: -145.668 bonds (distance) P-C4' energy: -107.111 flat angles C4'-P-C4' energy: -130.130 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -161.482 Dist. restrs. and SS energy: 43.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1844.838389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.838389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.529803 (E_RNA) where: Base-Base interactions energy: -1282.219 where: short stacking energy: -546.505 Base-Backbone interact. energy: -2.248 local terms energy: -597.062996 where: bonds (distance) C4'-P energy: -133.247 bonds (distance) P-C4' energy: -105.003 flat angles C4'-P-C4' energy: -134.692 flat angles P-C4'-P energy: -92.480 tors. eta vs tors. theta energy: -131.642 Dist. restrs. and SS energy: 36.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1813.320022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.320022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.971087 (E_RNA) where: Base-Base interactions energy: -1281.389 where: short stacking energy: -513.550 Base-Backbone interact. energy: -1.804 local terms energy: -566.777818 where: bonds (distance) C4'-P energy: -116.630 bonds (distance) P-C4' energy: -118.598 flat angles C4'-P-C4' energy: -120.884 flat angles P-C4'-P energy: -82.465 tors. eta vs tors. theta energy: -128.201 Dist. restrs. and SS energy: 36.651 (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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1534.137381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.137381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.147823 (E_RNA) where: Base-Base interactions energy: -1077.302 where: short stacking energy: -446.957 Base-Backbone interact. energy: -4.367 local terms energy: -534.478846 where: bonds (distance) C4'-P energy: -116.622 bonds (distance) P-C4' energy: -138.264 flat angles C4'-P-C4' energy: -102.832 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -100.525 Dist. restrs. and SS energy: 82.010 (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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1650.810902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.810902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.168213 (E_RNA) where: Base-Base interactions energy: -1161.194 where: short stacking energy: -458.490 Base-Backbone interact. energy: -1.893 local terms energy: -519.081548 where: bonds (distance) C4'-P energy: -115.028 bonds (distance) P-C4' energy: -124.849 flat angles C4'-P-C4' energy: -110.596 flat angles P-C4'-P energy: -66.256 tors. eta vs tors. theta energy: -102.352 Dist. restrs. and SS energy: 31.357 (S_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: -2388.860397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.860397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.716237 (E_RNA) where: Base-Base interactions energy: -1630.045 where: short stacking energy: -707.193 Base-Backbone interact. energy: -5.770 local terms energy: -778.901068 where: bonds (distance) C4'-P energy: -163.927 bonds (distance) P-C4' energy: -164.379 flat angles C4'-P-C4' energy: -165.575 flat angles P-C4'-P energy: -100.885 tors. eta vs tors. theta energy: -184.135 Dist. restrs. and SS energy: 25.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2219.560863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.560863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.598500 (E_RNA) where: Base-Base interactions energy: -1503.353 where: short stacking energy: -642.000 Base-Backbone interact. energy: -3.346 local terms energy: -747.899483 where: bonds (distance) C4'-P energy: -149.654 bonds (distance) P-C4' energy: -155.717 flat angles C4'-P-C4' energy: -170.491 flat angles P-C4'-P energy: -112.142 tors. eta vs tors. theta energy: -159.895 Dist. restrs. and SS energy: 35.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2250.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.177758 (E_RNA) where: Base-Base interactions energy: -1560.535 where: short stacking energy: -657.991 Base-Backbone interact. energy: -3.330 local terms energy: -708.313637 where: bonds (distance) C4'-P energy: -134.574 bonds (distance) P-C4' energy: -140.071 flat angles C4'-P-C4' energy: -164.571 flat angles P-C4'-P energy: -100.769 tors. eta vs tors. theta energy: -168.328 Dist. restrs. and SS energy: 22.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2070.204845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.204845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.450561 (E_RNA) where: Base-Base interactions energy: -1412.515 where: short stacking energy: -595.758 Base-Backbone interact. energy: -4.364 local terms energy: -682.571452 where: bonds (distance) C4'-P energy: -137.989 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -140.141 flat angles P-C4'-P energy: -105.035 tors. eta vs tors. theta energy: -167.272 Dist. restrs. and SS energy: 29.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2022.852576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.852576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.877843 (E_RNA) where: Base-Base interactions energy: -1371.497 where: short stacking energy: -567.610 Base-Backbone interact. energy: -0.088 local terms energy: -696.292138 where: bonds (distance) C4'-P energy: -134.870 bonds (distance) P-C4' energy: -144.755 flat angles C4'-P-C4' energy: -162.045 flat angles P-C4'-P energy: -100.097 tors. eta vs tors. theta energy: -154.525 Dist. restrs. and SS energy: 45.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1863.078691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.078691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.075756 (E_RNA) where: Base-Base interactions energy: -1314.035 where: short stacking energy: -520.432 Base-Backbone interact. energy: -3.103 local terms energy: -588.937630 where: bonds (distance) C4'-P energy: -127.683 bonds (distance) P-C4' energy: -122.406 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -114.358 Dist. restrs. and SS energy: 42.997 (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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1915.147675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.147675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.215629 (E_RNA) where: Base-Base interactions energy: -1332.507 where: short stacking energy: -569.056 Base-Backbone interact. energy: -2.826 local terms energy: -615.882114 where: bonds (distance) C4'-P energy: -108.673 bonds (distance) P-C4' energy: -133.176 flat angles C4'-P-C4' energy: -135.745 flat angles P-C4'-P energy: -86.214 tors. eta vs tors. theta energy: -152.074 Dist. restrs. and SS energy: 36.068 (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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1811.728115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.728115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.998084 (E_RNA) where: Base-Base interactions energy: -1291.983 where: short stacking energy: -538.282 Base-Backbone interact. energy: -3.077 local terms energy: -554.938139 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -96.349 flat angles C4'-P-C4' energy: -145.533 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -148.416 Dist. restrs. and SS energy: 38.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1788.857064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.857064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.653947 (E_RNA) where: Base-Base interactions energy: -1219.855 where: short stacking energy: -483.535 Base-Backbone interact. energy: 1.710 local terms energy: -595.508967 where: bonds (distance) C4'-P energy: -122.238 bonds (distance) P-C4' energy: -131.519 flat angles C4'-P-C4' energy: -139.470 flat angles P-C4'-P energy: -74.165 tors. eta vs tors. theta energy: -128.117 Dist. restrs. and SS energy: 24.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1470.920242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.920242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.031486 (E_RNA) where: Base-Base interactions energy: -1076.401 where: short stacking energy: -430.794 Base-Backbone interact. energy: -3.859 local terms energy: -469.771469 where: bonds (distance) C4'-P energy: -105.551 bonds (distance) P-C4' energy: -96.498 flat angles C4'-P-C4' energy: -120.119 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -100.208 Dist. restrs. and SS energy: 79.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2495.197517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.197517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.632610 (E_RNA) where: Base-Base interactions energy: -1730.544 where: short stacking energy: -719.115 Base-Backbone interact. energy: -4.197 local terms energy: -780.891374 where: bonds (distance) C4'-P energy: -145.528 bonds (distance) P-C4' energy: -160.485 flat angles C4'-P-C4' energy: -170.599 flat angles P-C4'-P energy: -106.311 tors. eta vs tors. theta energy: -197.968 Dist. restrs. and SS energy: 20.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2333.423229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.423229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.155149 (E_RNA) where: Base-Base interactions energy: -1619.488 where: short stacking energy: -669.146 Base-Backbone interact. energy: -5.674 local terms energy: -732.992589 where: bonds (distance) C4'-P energy: -142.451 bonds (distance) P-C4' energy: -135.027 flat angles C4'-P-C4' energy: -167.906 flat angles P-C4'-P energy: -99.162 tors. eta vs tors. theta energy: -188.448 Dist. restrs. and SS energy: 24.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2271.392439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.392439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.689444 (E_RNA) where: Base-Base interactions energy: -1582.184 where: short stacking energy: -656.201 Base-Backbone interact. energy: -0.628 local terms energy: -719.877088 where: bonds (distance) C4'-P energy: -130.479 bonds (distance) P-C4' energy: -159.675 flat angles C4'-P-C4' energy: -150.337 flat angles P-C4'-P energy: -106.095 tors. eta vs tors. theta energy: -173.291 Dist. restrs. and SS energy: 31.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2118.228274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.228274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.693486 (E_RNA) where: Base-Base interactions energy: -1415.681 where: short stacking energy: -613.359 Base-Backbone interact. energy: -2.248 local terms energy: -725.764926 where: bonds (distance) C4'-P energy: -129.651 bonds (distance) P-C4' energy: -148.983 flat angles C4'-P-C4' energy: -169.020 flat angles P-C4'-P energy: -83.675 tors. eta vs tors. theta energy: -194.437 Dist. restrs. and SS energy: 25.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2031.328539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.328539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.293762 (E_RNA) where: Base-Base interactions energy: -1429.280 where: short stacking energy: -603.094 Base-Backbone interact. energy: 2.429 local terms energy: -656.442400 where: bonds (distance) C4'-P energy: -133.227 bonds (distance) P-C4' energy: -134.962 flat angles C4'-P-C4' energy: -144.803 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -152.301 Dist. restrs. and SS energy: 51.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1953.764732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.764732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.479799 (E_RNA) where: Base-Base interactions energy: -1317.441 where: short stacking energy: -557.328 Base-Backbone interact. energy: -6.972 local terms energy: -672.066955 where: bonds (distance) C4'-P energy: -143.660 bonds (distance) P-C4' energy: -136.201 flat angles C4'-P-C4' energy: -141.495 flat angles P-C4'-P energy: -101.761 tors. eta vs tors. theta energy: -148.950 Dist. restrs. and SS energy: 42.715 (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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1906.344598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.344598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.927401 (E_RNA) where: Base-Base interactions energy: -1305.261 where: short stacking energy: -543.434 Base-Backbone interact. energy: 2.529 local terms energy: -642.195310 where: bonds (distance) C4'-P energy: -132.530 bonds (distance) P-C4' energy: -130.842 flat angles C4'-P-C4' energy: -154.167 flat angles P-C4'-P energy: -80.773 tors. eta vs tors. theta energy: -143.883 Dist. restrs. and SS energy: 38.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1979.851935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.851935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.409058 (E_RNA) where: Base-Base interactions energy: -1396.906 where: short stacking energy: -553.636 Base-Backbone interact. energy: -1.552 local terms energy: -596.950860 where: bonds (distance) C4'-P energy: -110.041 bonds (distance) P-C4' energy: -121.686 flat angles C4'-P-C4' energy: -131.363 flat angles P-C4'-P energy: -94.497 tors. eta vs tors. theta energy: -139.364 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1762.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.055184 (E_RNA) where: Base-Base interactions energy: -1237.064 where: short stacking energy: -486.146 Base-Backbone interact. energy: -1.961 local terms energy: -552.030597 where: bonds (distance) C4'-P energy: -110.989 bonds (distance) P-C4' energy: -115.186 flat angles C4'-P-C4' energy: -139.412 flat angles P-C4'-P energy: -76.511 tors. eta vs tors. theta energy: -109.932 Dist. restrs. and SS energy: 28.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1489.866255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.866255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.812133 (E_RNA) where: Base-Base interactions energy: -1055.766 where: short stacking energy: -403.331 Base-Backbone interact. energy: 1.965 local terms energy: -494.011110 where: bonds (distance) C4'-P energy: -112.821 bonds (distance) P-C4' energy: -128.160 flat angles C4'-P-C4' energy: -113.102 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 57.946 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2465.278835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.278835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.142032 (E_RNA) where: Base-Base interactions energy: -1718.503 where: short stacking energy: -715.897 Base-Backbone interact. energy: -0.526 local terms energy: -767.113170 where: bonds (distance) C4'-P energy: -143.760 bonds (distance) P-C4' energy: -155.099 flat angles C4'-P-C4' energy: -176.483 flat angles P-C4'-P energy: -108.447 tors. eta vs tors. theta energy: -183.324 Dist. restrs. and SS energy: 20.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2345.505374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.505374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.454246 (E_RNA) where: Base-Base interactions energy: -1622.266 where: short stacking energy: -680.322 Base-Backbone interact. energy: -2.128 local terms energy: -738.060228 where: bonds (distance) C4'-P energy: -147.397 bonds (distance) P-C4' energy: -155.537 flat angles C4'-P-C4' energy: -158.384 flat angles P-C4'-P energy: -92.021 tors. eta vs tors. theta energy: -184.721 Dist. restrs. and SS energy: 16.949 (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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2262.628028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.628028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.839078 (E_RNA) where: Base-Base interactions energy: -1551.570 where: short stacking energy: -680.778 Base-Backbone interact. energy: -0.610 local terms energy: -743.658721 where: bonds (distance) C4'-P energy: -147.368 bonds (distance) P-C4' energy: -151.784 flat angles C4'-P-C4' energy: -157.111 flat angles P-C4'-P energy: -101.950 tors. eta vs tors. theta energy: -185.446 Dist. restrs. and SS energy: 33.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2169.977632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.977632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.756199 (E_RNA) where: Base-Base interactions energy: -1510.742 where: short stacking energy: -624.006 Base-Backbone interact. energy: -3.478 local terms energy: -674.535752 where: bonds (distance) C4'-P energy: -130.490 bonds (distance) P-C4' energy: -122.478 flat angles C4'-P-C4' energy: -151.749 flat angles P-C4'-P energy: -89.812 tors. eta vs tors. theta energy: -180.008 Dist. restrs. and SS energy: 18.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2051.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.459981 (E_RNA) where: Base-Base interactions energy: -1415.624 where: short stacking energy: -594.479 Base-Backbone interact. energy: -1.506 local terms energy: -661.330476 where: bonds (distance) C4'-P energy: -148.913 bonds (distance) P-C4' energy: -126.369 flat angles C4'-P-C4' energy: -143.339 flat angles P-C4'-P energy: -91.192 tors. eta vs tors. theta energy: -151.517 Dist. restrs. and SS energy: 26.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1956.845903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.845903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.429033 (E_RNA) where: Base-Base interactions energy: -1350.255 where: short stacking energy: -577.268 Base-Backbone interact. energy: -2.005 local terms energy: -663.168660 where: bonds (distance) C4'-P energy: -138.589 bonds (distance) P-C4' energy: -136.045 flat angles C4'-P-C4' energy: -141.366 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -162.002 Dist. restrs. and SS energy: 58.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -2156.490111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.490111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.394715 (E_RNA) where: Base-Base interactions energy: -1504.323 where: short stacking energy: -606.360 Base-Backbone interact. energy: 4.795 local terms energy: -666.866668 where: bonds (distance) C4'-P energy: -134.509 bonds (distance) P-C4' energy: -135.030 flat angles C4'-P-C4' energy: -155.537 flat angles P-C4'-P energy: -71.993 tors. eta vs tors. theta energy: -169.797 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1880.025982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.025982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.626235 (E_RNA) where: Base-Base interactions energy: -1296.853 where: short stacking energy: -528.581 Base-Backbone interact. energy: 0.385 local terms energy: -617.157850 where: bonds (distance) C4'-P energy: -114.045 bonds (distance) P-C4' energy: -138.736 flat angles C4'-P-C4' energy: -137.482 flat angles P-C4'-P energy: -80.903 tors. eta vs tors. theta energy: -145.992 Dist. restrs. and SS energy: 33.600 (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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1809.578700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.578700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.383202 (E_RNA) where: Base-Base interactions energy: -1234.557 where: short stacking energy: -493.926 Base-Backbone interact. energy: 1.541 local terms energy: -610.367813 where: bonds (distance) C4'-P energy: -124.483 bonds (distance) P-C4' energy: -139.147 flat angles C4'-P-C4' energy: -126.544 flat angles P-C4'-P energy: -85.276 tors. eta vs tors. theta energy: -134.918 Dist. restrs. and SS energy: 33.805 (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: 12 Temperature: 1.350000 Total energy: -1553.392200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.392200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.910616 (E_RNA) where: Base-Base interactions energy: -1079.923 where: short stacking energy: -455.600 Base-Backbone interact. energy: -2.717 local terms energy: -526.269799 where: bonds (distance) C4'-P energy: -117.173 bonds (distance) P-C4' energy: -109.801 flat angles C4'-P-C4' energy: -115.243 flat angles P-C4'-P energy: -72.341 tors. eta vs tors. theta energy: -111.712 Dist. restrs. and SS energy: 55.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2481.955191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.955191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.356138 (E_RNA) where: Base-Base interactions energy: -1748.190 where: short stacking energy: -718.054 Base-Backbone interact. energy: 0.404 local terms energy: -748.569967 where: bonds (distance) C4'-P energy: -148.156 bonds (distance) P-C4' energy: -157.301 flat angles C4'-P-C4' energy: -157.808 flat angles P-C4'-P energy: -94.525 tors. eta vs tors. theta energy: -190.779 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2423.018997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.018997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.589279 (E_RNA) where: Base-Base interactions energy: -1714.714 where: short stacking energy: -712.180 Base-Backbone interact. energy: 3.041 local terms energy: -724.915492 where: bonds (distance) C4'-P energy: -147.950 bonds (distance) P-C4' energy: -132.507 flat angles C4'-P-C4' energy: -150.620 flat angles P-C4'-P energy: -99.054 tors. eta vs tors. theta energy: -194.785 Dist. restrs. and SS energy: 13.570 (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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2290.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.150486 (E_RNA) where: Base-Base interactions energy: -1586.470 where: short stacking energy: -660.679 Base-Backbone interact. energy: -2.668 local terms energy: -733.012758 where: bonds (distance) C4'-P energy: -152.123 bonds (distance) P-C4' energy: -140.641 flat angles C4'-P-C4' energy: -153.396 flat angles P-C4'-P energy: -107.610 tors. eta vs tors. theta energy: -179.243 Dist. restrs. and SS energy: 31.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2201.280402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.280402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.469459 (E_RNA) where: Base-Base interactions energy: -1540.410 where: short stacking energy: -618.199 Base-Backbone interact. energy: -4.448 local terms energy: -674.612006 where: bonds (distance) C4'-P energy: -136.383 bonds (distance) P-C4' energy: -132.475 flat angles C4'-P-C4' energy: -147.622 flat angles P-C4'-P energy: -86.659 tors. eta vs tors. theta energy: -171.472 Dist. restrs. and SS energy: 18.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2081.058250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.058250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.423675 (E_RNA) where: Base-Base interactions energy: -1419.463 where: short stacking energy: -606.020 Base-Backbone interact. energy: -2.463 local terms energy: -689.498233 where: bonds (distance) C4'-P energy: -137.452 bonds (distance) P-C4' energy: -127.366 flat angles C4'-P-C4' energy: -164.621 flat angles P-C4'-P energy: -87.853 tors. eta vs tors. theta energy: -172.205 Dist. restrs. and SS energy: 30.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2240.623310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.623310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.699681 (E_RNA) where: Base-Base interactions energy: -1546.831 where: short stacking energy: -636.555 Base-Backbone interact. energy: -2.516 local terms energy: -700.353251 where: bonds (distance) C4'-P energy: -133.088 bonds (distance) P-C4' energy: -148.177 flat angles C4'-P-C4' energy: -140.102 flat angles P-C4'-P energy: -106.169 tors. eta vs tors. theta energy: -172.817 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1901.377200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.377200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.475862 (E_RNA) where: Base-Base interactions energy: -1305.330 where: short stacking energy: -542.452 Base-Backbone interact. energy: -0.636 local terms energy: -625.510030 where: bonds (distance) C4'-P energy: -119.437 bonds (distance) P-C4' energy: -141.216 flat angles C4'-P-C4' energy: -123.326 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -146.226 Dist. restrs. and SS energy: 30.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1864.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.741950 (E_RNA) where: Base-Base interactions energy: -1284.342 where: short stacking energy: -546.035 Base-Backbone interact. energy: 1.808 local terms energy: -610.207595 where: bonds (distance) C4'-P energy: -139.844 bonds (distance) P-C4' energy: -91.942 flat angles C4'-P-C4' energy: -146.022 flat angles P-C4'-P energy: -90.790 tors. eta vs tors. theta energy: -141.610 Dist. restrs. and SS energy: 28.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1892.818642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.818642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.250129 (E_RNA) where: Base-Base interactions energy: -1316.410 where: short stacking energy: -529.491 Base-Backbone interact. energy: -1.360 local terms energy: -592.479279 where: bonds (distance) C4'-P energy: -123.703 bonds (distance) P-C4' energy: -113.604 flat angles C4'-P-C4' energy: -141.797 flat angles P-C4'-P energy: -70.446 tors. eta vs tors. theta energy: -142.929 Dist. restrs. and SS energy: 17.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1588.130623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.130623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.076364 (E_RNA) where: Base-Base interactions energy: -1099.188 where: short stacking energy: -444.136 Base-Backbone interact. energy: -2.852 local terms energy: -538.035658 where: bonds (distance) C4'-P energy: -115.188 bonds (distance) P-C4' energy: -130.136 flat angles C4'-P-C4' energy: -125.081 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -96.338 Dist. restrs. and SS energy: 51.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2510.641148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.641148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.768574 (E_RNA) where: Base-Base interactions energy: -1748.868 where: short stacking energy: -741.319 Base-Backbone interact. energy: -3.322 local terms energy: -779.578400 where: bonds (distance) C4'-P energy: -145.897 bonds (distance) P-C4' energy: -150.705 flat angles C4'-P-C4' energy: -161.746 flat angles P-C4'-P energy: -106.595 tors. eta vs tors. theta energy: -214.636 Dist. restrs. and SS energy: 21.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2436.786983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.786983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.966495 (E_RNA) where: Base-Base interactions energy: -1678.255 where: short stacking energy: -700.118 Base-Backbone interact. energy: 0.317 local terms energy: -780.028553 where: bonds (distance) C4'-P energy: -163.631 bonds (distance) P-C4' energy: -156.254 flat angles C4'-P-C4' energy: -155.320 flat angles P-C4'-P energy: -108.301 tors. eta vs tors. theta energy: -196.523 Dist. restrs. and SS energy: 21.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2290.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.167021 (E_RNA) where: Base-Base interactions energy: -1596.603 where: short stacking energy: -683.719 Base-Backbone interact. energy: -1.075 local terms energy: -727.488654 where: bonds (distance) C4'-P energy: -152.575 bonds (distance) P-C4' energy: -148.258 flat angles C4'-P-C4' energy: -147.162 flat angles P-C4'-P energy: -93.190 tors. eta vs tors. theta energy: -186.304 Dist. restrs. and SS energy: 34.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2144.974507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.974507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.200701 (E_RNA) where: Base-Base interactions energy: -1458.593 where: short stacking energy: -607.007 Base-Backbone interact. energy: -2.094 local terms energy: -700.513373 where: bonds (distance) C4'-P energy: -145.045 bonds (distance) P-C4' energy: -135.564 flat angles C4'-P-C4' energy: -153.168 flat angles P-C4'-P energy: -101.854 tors. eta vs tors. theta energy: -164.883 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2271.140220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.140220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.630534 (E_RNA) where: Base-Base interactions energy: -1570.521 where: short stacking energy: -649.420 Base-Backbone interact. energy: 1.337 local terms energy: -707.447009 where: bonds (distance) C4'-P energy: -116.386 bonds (distance) P-C4' energy: -134.781 flat angles C4'-P-C4' energy: -177.775 flat angles P-C4'-P energy: -101.059 tors. eta vs tors. theta energy: -177.446 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2055.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.276280 (E_RNA) where: Base-Base interactions energy: -1427.761 where: short stacking energy: -574.300 Base-Backbone interact. energy: -0.382 local terms energy: -656.133404 where: bonds (distance) C4'-P energy: -131.012 bonds (distance) P-C4' energy: -135.355 flat angles C4'-P-C4' energy: -133.204 flat angles P-C4'-P energy: -82.097 tors. eta vs tors. theta energy: -174.466 Dist. restrs. and SS energy: 28.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2043.442480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.442480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.580300 (E_RNA) where: Base-Base interactions energy: -1406.921 where: short stacking energy: -566.164 Base-Backbone interact. energy: -3.082 local terms energy: -649.576634 where: bonds (distance) C4'-P energy: -128.731 bonds (distance) P-C4' energy: -125.008 flat angles C4'-P-C4' energy: -143.579 flat angles P-C4'-P energy: -99.705 tors. eta vs tors. theta energy: -152.554 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1845.463971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.463971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.077327 (E_RNA) where: Base-Base interactions energy: -1310.449 where: short stacking energy: -504.149 Base-Backbone interact. energy: 1.262 local terms energy: -561.890146 where: bonds (distance) C4'-P energy: -137.277 bonds (distance) P-C4' energy: -101.727 flat angles C4'-P-C4' energy: -124.392 flat angles P-C4'-P energy: -71.435 tors. eta vs tors. theta energy: -127.059 Dist. restrs. and SS energy: 25.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1836.586544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.586544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.933398 (E_RNA) where: Base-Base interactions energy: -1274.163 where: short stacking energy: -473.544 Base-Backbone interact. energy: 2.440 local terms energy: -581.210529 where: bonds (distance) C4'-P energy: -125.687 bonds (distance) P-C4' energy: -128.445 flat angles C4'-P-C4' energy: -136.619 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -130.586 Dist. restrs. and SS energy: 16.347 (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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1557.440319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.440319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.973420 (E_RNA) where: Base-Base interactions energy: -1069.635 where: short stacking energy: -424.372 Base-Backbone interact. energy: -1.189 local terms energy: -532.149667 where: bonds (distance) C4'-P energy: -133.245 bonds (distance) P-C4' energy: -117.213 flat angles C4'-P-C4' energy: -118.383 flat angles P-C4'-P energy: -72.971 tors. eta vs tors. theta energy: -90.338 Dist. restrs. and SS energy: 45.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2570.481331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.481331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.876706 (E_RNA) where: Base-Base interactions energy: -1776.609 where: short stacking energy: -754.314 Base-Backbone interact. energy: -5.232 local terms energy: -807.035953 where: bonds (distance) C4'-P energy: -143.536 bonds (distance) P-C4' energy: -153.849 flat angles C4'-P-C4' energy: -167.877 flat angles P-C4'-P energy: -129.466 tors. eta vs tors. theta energy: -212.309 Dist. restrs. and SS energy: 18.395 (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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2408.465912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.465912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.804982 (E_RNA) where: Base-Base interactions energy: -1652.863 where: short stacking energy: -704.181 Base-Backbone interact. energy: -4.205 local terms energy: -768.737095 where: bonds (distance) C4'-P energy: -143.129 bonds (distance) P-C4' energy: -147.513 flat angles C4'-P-C4' energy: -167.137 flat angles P-C4'-P energy: -108.748 tors. eta vs tors. theta energy: -202.210 Dist. restrs. and SS energy: 17.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2298.296331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.296331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.266172 (E_RNA) where: Base-Base interactions energy: -1576.465 where: short stacking energy: -679.896 Base-Backbone interact. energy: -2.605 local terms energy: -748.195576 where: bonds (distance) C4'-P energy: -144.878 bonds (distance) P-C4' energy: -148.407 flat angles C4'-P-C4' energy: -159.695 flat angles P-C4'-P energy: -115.059 tors. eta vs tors. theta energy: -180.156 Dist. restrs. and SS energy: 28.970 (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: 15 Temperature: 1.050000 Total energy: -2380.074223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.074223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.347176 (E_RNA) where: Base-Base interactions energy: -1644.639 where: short stacking energy: -690.688 Base-Backbone interact. energy: -3.844 local terms energy: -734.864362 where: bonds (distance) C4'-P energy: -147.902 bonds (distance) P-C4' energy: -142.650 flat angles C4'-P-C4' energy: -153.905 flat angles P-C4'-P energy: -110.010 tors. eta vs tors. theta energy: -180.397 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2102.505137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.505137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.940964 (E_RNA) where: Base-Base interactions energy: -1444.606 where: short stacking energy: -592.251 Base-Backbone interact. energy: -4.343 local terms energy: -674.991650 where: bonds (distance) C4'-P energy: -137.108 bonds (distance) P-C4' energy: -142.586 flat angles C4'-P-C4' energy: -148.646 flat angles P-C4'-P energy: -86.560 tors. eta vs tors. theta energy: -160.092 Dist. restrs. and SS energy: 21.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2062.846974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.846974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.848311 (E_RNA) where: Base-Base interactions energy: -1417.825 where: short stacking energy: -596.475 Base-Backbone interact. energy: -2.037 local terms energy: -659.986937 where: bonds (distance) C4'-P energy: -123.324 bonds (distance) P-C4' energy: -132.596 flat angles C4'-P-C4' energy: -144.301 flat angles P-C4'-P energy: -101.262 tors. eta vs tors. theta energy: -158.504 Dist. restrs. and SS energy: 17.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1924.236100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.236100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.243152 (E_RNA) where: Base-Base interactions energy: -1341.925 where: short stacking energy: -588.182 Base-Backbone interact. energy: -0.104 local terms energy: -615.214407 where: bonds (distance) C4'-P energy: -130.281 bonds (distance) P-C4' energy: -130.763 flat angles C4'-P-C4' energy: -104.818 flat angles P-C4'-P energy: -96.767 tors. eta vs tors. theta energy: -152.585 Dist. restrs. and SS energy: 33.007 (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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1897.187292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.187292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.327627 (E_RNA) where: Base-Base interactions energy: -1315.301 where: short stacking energy: -547.711 Base-Backbone interact. energy: -2.923 local terms energy: -614.103121 where: bonds (distance) C4'-P energy: -112.912 bonds (distance) P-C4' energy: -124.259 flat angles C4'-P-C4' energy: -140.574 flat angles P-C4'-P energy: -81.285 tors. eta vs tors. theta energy: -155.073 Dist. restrs. and SS energy: 35.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1903.824659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.824659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.898047 (E_RNA) where: Base-Base interactions energy: -1332.954 where: short stacking energy: -557.057 Base-Backbone interact. energy: 8.468 local terms energy: -606.411688 where: bonds (distance) C4'-P energy: -122.147 bonds (distance) P-C4' energy: -119.459 flat angles C4'-P-C4' energy: -121.996 flat angles P-C4'-P energy: -97.735 tors. eta vs tors. theta energy: -145.075 Dist. restrs. and SS energy: 27.073 (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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1609.820455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.820455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.537445 (E_RNA) where: Base-Base interactions energy: -1118.234 where: short stacking energy: -443.044 Base-Backbone interact. energy: -0.756 local terms energy: -531.547225 where: bonds (distance) C4'-P energy: -96.630 bonds (distance) P-C4' energy: -112.699 flat angles C4'-P-C4' energy: -135.340 flat angles P-C4'-P energy: -81.989 tors. eta vs tors. theta energy: -104.888 Dist. restrs. and SS energy: 40.717 (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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2592.709327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.709327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.134367 (E_RNA) where: Base-Base interactions energy: -1839.908 where: short stacking energy: -780.344 Base-Backbone interact. energy: -3.746 local terms energy: -769.480320 where: bonds (distance) C4'-P energy: -144.611 bonds (distance) P-C4' energy: -146.176 flat angles C4'-P-C4' energy: -168.591 flat angles P-C4'-P energy: -106.950 tors. eta vs tors. theta energy: -203.153 Dist. restrs. and SS energy: 20.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2439.984718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.984718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.907828 (E_RNA) where: Base-Base interactions energy: -1667.747 where: short stacking energy: -738.330 Base-Backbone interact. energy: -1.550 local terms energy: -782.611330 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -155.034 flat angles C4'-P-C4' energy: -172.989 flat angles P-C4'-P energy: -117.206 tors. eta vs tors. theta energy: -209.650 Dist. restrs. and SS energy: 11.923 (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: 16 Temperature: 1.000000 Total energy: -2452.261672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.261672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.730170 (E_RNA) where: Base-Base interactions energy: -1718.881 where: short stacking energy: -710.449 Base-Backbone interact. energy: -0.810 local terms energy: -737.038947 where: bonds (distance) C4'-P energy: -142.025 bonds (distance) P-C4' energy: -136.923 flat angles C4'-P-C4' energy: -156.774 flat angles P-C4'-P energy: -93.450 tors. eta vs tors. theta energy: -207.867 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2230.904426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.904426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.203758 (E_RNA) where: Base-Base interactions energy: -1545.577 where: short stacking energy: -644.931 Base-Backbone interact. energy: -3.407 local terms energy: -710.219707 where: bonds (distance) C4'-P energy: -131.918 bonds (distance) P-C4' energy: -145.228 flat angles C4'-P-C4' energy: -143.869 flat angles P-C4'-P energy: -111.433 tors. eta vs tors. theta energy: -177.773 Dist. restrs. and SS energy: 28.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2144.203565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.203565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.659501 (E_RNA) where: Base-Base interactions energy: -1497.239 where: short stacking energy: -644.851 Base-Backbone interact. energy: -1.104 local terms energy: -661.316552 where: bonds (distance) C4'-P energy: -102.778 bonds (distance) P-C4' energy: -137.640 flat angles C4'-P-C4' energy: -145.724 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -179.908 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2067.402998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.402998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.558259 (E_RNA) where: Base-Base interactions energy: -1412.664 where: short stacking energy: -573.117 Base-Backbone interact. energy: -1.449 local terms energy: -664.444934 where: bonds (distance) C4'-P energy: -121.719 bonds (distance) P-C4' energy: -142.549 flat angles C4'-P-C4' energy: -162.963 flat angles P-C4'-P energy: -85.482 tors. eta vs tors. theta energy: -151.732 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1949.370943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.370943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.853158 (E_RNA) where: Base-Base interactions energy: -1335.695 where: short stacking energy: -552.100 Base-Backbone interact. energy: -1.292 local terms energy: -634.865955 where: bonds (distance) C4'-P energy: -131.582 bonds (distance) P-C4' energy: -138.179 flat angles C4'-P-C4' energy: -122.081 flat angles P-C4'-P energy: -94.732 tors. eta vs tors. theta energy: -148.293 Dist. restrs. and SS energy: 22.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1871.637649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.637649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.574829 (E_RNA) where: Base-Base interactions energy: -1310.217 where: short stacking energy: -558.669 Base-Backbone interact. energy: -3.298 local terms energy: -583.059364 where: bonds (distance) C4'-P energy: -118.189 bonds (distance) P-C4' energy: -140.817 flat angles C4'-P-C4' energy: -140.332 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -126.863 Dist. restrs. and SS energy: 24.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1855.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.193081 (E_RNA) where: Base-Base interactions energy: -1302.130 where: short stacking energy: -549.366 Base-Backbone interact. energy: -1.721 local terms energy: -574.341544 where: bonds (distance) C4'-P energy: -107.668 bonds (distance) P-C4' energy: -119.554 flat angles C4'-P-C4' energy: -130.191 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -131.966 Dist. restrs. and SS energy: 22.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1656.556338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.556338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.077521 (E_RNA) where: Base-Base interactions energy: -1159.477 where: short stacking energy: -471.283 Base-Backbone interact. energy: 1.271 local terms energy: -534.870968 where: bonds (distance) C4'-P energy: -90.332 bonds (distance) P-C4' energy: -110.059 flat angles C4'-P-C4' energy: -129.419 flat angles P-C4'-P energy: -79.566 tors. eta vs tors. theta energy: -125.495 Dist. restrs. and SS energy: 36.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2555.085473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.085473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.599417 (E_RNA) where: Base-Base interactions energy: -1784.221 where: short stacking energy: -752.715 Base-Backbone interact. energy: -1.229 local terms energy: -787.149492 where: bonds (distance) C4'-P energy: -154.239 bonds (distance) P-C4' energy: -157.694 flat angles C4'-P-C4' energy: -163.325 flat angles P-C4'-P energy: -107.615 tors. eta vs tors. theta energy: -204.277 Dist. restrs. and SS energy: 17.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2552.389135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.389135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.776536 (E_RNA) where: Base-Base interactions energy: -1780.980 where: short stacking energy: -738.530 Base-Backbone interact. energy: 5.047 local terms energy: -780.843193 where: bonds (distance) C4'-P energy: -157.272 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -159.744 flat angles P-C4'-P energy: -108.121 tors. eta vs tors. theta energy: -216.801 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2369.819579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.819579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.376411 (E_RNA) where: Base-Base interactions energy: -1638.026 where: short stacking energy: -685.676 Base-Backbone interact. energy: -0.365 local terms energy: -740.985541 where: bonds (distance) C4'-P energy: -146.281 bonds (distance) P-C4' energy: -133.724 flat angles C4'-P-C4' energy: -166.043 flat angles P-C4'-P energy: -106.254 tors. eta vs tors. theta energy: -188.684 Dist. restrs. and SS energy: 9.557 (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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2202.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.563135 (E_RNA) where: Base-Base interactions energy: -1553.036 where: short stacking energy: -657.511 Base-Backbone interact. energy: -4.959 local terms energy: -675.568120 where: bonds (distance) C4'-P energy: -133.452 bonds (distance) P-C4' energy: -154.290 flat angles C4'-P-C4' energy: -150.296 flat angles P-C4'-P energy: -84.538 tors. eta vs tors. theta energy: -152.992 Dist. restrs. and SS energy: 31.419 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2152.427210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.427210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.656557 (E_RNA) where: Base-Base interactions energy: -1464.180 where: short stacking energy: -602.969 Base-Backbone interact. energy: 0.044 local terms energy: -699.520245 where: bonds (distance) C4'-P energy: -137.001 bonds (distance) P-C4' energy: -146.489 flat angles C4'-P-C4' energy: -147.146 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -165.658 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2099.953145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.953145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.999155 (E_RNA) where: Base-Base interactions energy: -1446.847 where: short stacking energy: -624.134 Base-Backbone interact. energy: -5.376 local terms energy: -667.776768 where: bonds (distance) C4'-P energy: -127.597 bonds (distance) P-C4' energy: -134.521 flat angles C4'-P-C4' energy: -142.113 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -168.480 Dist. restrs. and SS energy: 20.046 (S_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: 17 Temperature: 1.200000 Total energy: -1963.537759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.537759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.826242 (E_RNA) where: Base-Base interactions energy: -1382.816 where: short stacking energy: -555.199 Base-Backbone interact. energy: -0.155 local terms energy: -606.855365 where: bonds (distance) C4'-P energy: -123.271 bonds (distance) P-C4' energy: -143.628 flat angles C4'-P-C4' energy: -130.132 flat angles P-C4'-P energy: -72.441 tors. eta vs tors. theta energy: -137.384 Dist. restrs. and SS energy: 26.288 (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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1939.543276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.543276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.883442 (E_RNA) where: Base-Base interactions energy: -1374.027 where: short stacking energy: -526.467 Base-Backbone interact. energy: -2.117 local terms energy: -584.738769 where: bonds (distance) C4'-P energy: -132.609 bonds (distance) P-C4' energy: -102.808 flat angles C4'-P-C4' energy: -140.381 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -134.436 Dist. restrs. and SS energy: 21.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1801.523803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.523803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.492957 (E_RNA) where: Base-Base interactions energy: -1266.073 where: short stacking energy: -535.414 Base-Backbone interact. energy: 0.534 local terms energy: -577.954109 where: bonds (distance) C4'-P energy: -107.764 bonds (distance) P-C4' energy: -118.728 flat angles C4'-P-C4' energy: -131.182 flat angles P-C4'-P energy: -89.833 tors. eta vs tors. theta energy: -130.447 Dist. restrs. and SS energy: 41.969 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1673.875775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.875775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.692176 (E_RNA) where: Base-Base interactions energy: -1171.019 where: short stacking energy: -486.078 Base-Backbone interact. energy: -1.259 local terms energy: -536.414016 where: bonds (distance) C4'-P energy: -115.294 bonds (distance) P-C4' energy: -111.541 flat angles C4'-P-C4' energy: -125.022 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -125.341 Dist. restrs. and SS energy: 34.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2566.532119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.532119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.162711 (E_RNA) where: Base-Base interactions energy: -1774.914 where: short stacking energy: -733.776 Base-Backbone interact. energy: -6.785 local terms energy: -805.463748 where: bonds (distance) C4'-P energy: -162.360 bonds (distance) P-C4' energy: -148.771 flat angles C4'-P-C4' energy: -174.440 flat angles P-C4'-P energy: -110.146 tors. eta vs tors. theta energy: -209.747 Dist. restrs. and SS energy: 20.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2543.216728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.216728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.866960 (E_RNA) where: Base-Base interactions energy: -1764.691 where: short stacking energy: -719.705 Base-Backbone interact. energy: 0.825 local terms energy: -781.001383 where: bonds (distance) C4'-P energy: -149.284 bonds (distance) P-C4' energy: -145.092 flat angles C4'-P-C4' energy: -160.362 flat angles P-C4'-P energy: -116.256 tors. eta vs tors. theta energy: -210.007 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2392.072462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.072462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.848399 (E_RNA) where: Base-Base interactions energy: -1647.827 where: short stacking energy: -687.889 Base-Backbone interact. energy: -5.606 local terms energy: -748.414709 where: bonds (distance) C4'-P energy: -141.522 bonds (distance) P-C4' energy: -152.477 flat angles C4'-P-C4' energy: -171.793 flat angles P-C4'-P energy: -98.623 tors. eta vs tors. theta energy: -184.001 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2234.491994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.491994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.237193 (E_RNA) where: Base-Base interactions energy: -1536.124 where: short stacking energy: -640.407 Base-Backbone interact. energy: -3.035 local terms energy: -723.078363 where: bonds (distance) C4'-P energy: -141.768 bonds (distance) P-C4' energy: -144.988 flat angles C4'-P-C4' energy: -159.926 flat angles P-C4'-P energy: -99.900 tors. eta vs tors. theta energy: -176.496 Dist. restrs. and SS energy: 27.745 (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: 18 Temperature: 1.100000 Total energy: -2190.653333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.653333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.444911 (E_RNA) where: Base-Base interactions energy: -1499.102 where: short stacking energy: -611.039 Base-Backbone interact. energy: -2.356 local terms energy: -698.986678 where: bonds (distance) C4'-P energy: -123.807 bonds (distance) P-C4' energy: -160.568 flat angles C4'-P-C4' energy: -147.795 flat angles P-C4'-P energy: -101.305 tors. eta vs tors. theta energy: -165.512 Dist. restrs. and SS energy: 9.792 (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: 18 Temperature: 1.150000 Total energy: -2119.332402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.332402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.729848 (E_RNA) where: Base-Base interactions energy: -1468.918 where: short stacking energy: -606.575 Base-Backbone interact. energy: 1.351 local terms energy: -671.162910 where: bonds (distance) C4'-P energy: -124.160 bonds (distance) P-C4' energy: -150.797 flat angles C4'-P-C4' energy: -144.828 flat angles P-C4'-P energy: -79.617 tors. eta vs tors. theta energy: -171.762 Dist. restrs. and SS energy: 19.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2035.943607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.943607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.304848 (E_RNA) where: Base-Base interactions energy: -1410.580 where: short stacking energy: -562.229 Base-Backbone interact. energy: -1.295 local terms energy: -642.429410 where: bonds (distance) C4'-P energy: -127.983 bonds (distance) P-C4' energy: -130.573 flat angles C4'-P-C4' energy: -132.937 flat angles P-C4'-P energy: -90.547 tors. eta vs tors. theta energy: -160.389 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1926.774104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.774104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.410820 (E_RNA) where: Base-Base interactions energy: -1312.260 where: short stacking energy: -546.698 Base-Backbone interact. energy: -1.254 local terms energy: -631.896908 where: bonds (distance) C4'-P energy: -153.937 bonds (distance) P-C4' energy: -113.092 flat angles C4'-P-C4' energy: -132.955 flat angles P-C4'-P energy: -86.502 tors. eta vs tors. theta energy: -145.412 Dist. restrs. and SS energy: 18.637 (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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1763.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.251373 (E_RNA) where: Base-Base interactions energy: -1236.450 where: short stacking energy: -504.887 Base-Backbone interact. energy: -3.824 local terms energy: -560.977911 where: bonds (distance) C4'-P energy: -114.389 bonds (distance) P-C4' energy: -114.862 flat angles C4'-P-C4' energy: -129.500 flat angles P-C4'-P energy: -81.493 tors. eta vs tors. theta energy: -120.735 Dist. restrs. and SS energy: 38.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1694.612380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.612380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.696839 (E_RNA) where: Base-Base interactions energy: -1193.605 where: short stacking energy: -502.296 Base-Backbone interact. energy: -1.158 local terms energy: -537.933240 where: bonds (distance) C4'-P energy: -103.792 bonds (distance) P-C4' energy: -125.456 flat angles C4'-P-C4' energy: -112.894 flat angles P-C4'-P energy: -75.809 tors. eta vs tors. theta energy: -119.982 Dist. restrs. and SS energy: 38.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2596.916615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.916615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.786933 (E_RNA) where: Base-Base interactions energy: -1797.534 where: short stacking energy: -746.295 Base-Backbone interact. energy: -7.823 local terms energy: -810.430324 where: bonds (distance) C4'-P energy: -147.646 bonds (distance) P-C4' energy: -148.928 flat angles C4'-P-C4' energy: -174.159 flat angles P-C4'-P energy: -123.377 tors. eta vs tors. theta energy: -216.320 Dist. restrs. and SS energy: 18.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2557.942742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.942742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.831599 (E_RNA) where: Base-Base interactions energy: -1766.878 where: short stacking energy: -728.002 Base-Backbone interact. energy: 1.031 local terms energy: -793.984343 where: bonds (distance) C4'-P energy: -158.299 bonds (distance) P-C4' energy: -145.331 flat angles C4'-P-C4' energy: -166.760 flat angles P-C4'-P energy: -119.085 tors. eta vs tors. theta energy: -204.508 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2392.999201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.999201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.511928 (E_RNA) where: Base-Base interactions energy: -1631.246 where: short stacking energy: -694.215 Base-Backbone interact. energy: -1.648 local terms energy: -767.618074 where: bonds (distance) C4'-P energy: -136.207 bonds (distance) P-C4' energy: -148.113 flat angles C4'-P-C4' energy: -158.948 flat angles P-C4'-P energy: -122.773 tors. eta vs tors. theta energy: -201.577 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2291.530592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.530592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.034852 (E_RNA) where: Base-Base interactions energy: -1581.648 where: short stacking energy: -681.486 Base-Backbone interact. energy: -2.882 local terms energy: -716.504650 where: bonds (distance) C4'-P energy: -130.226 bonds (distance) P-C4' energy: -149.168 flat angles C4'-P-C4' energy: -159.038 flat angles P-C4'-P energy: -105.603 tors. eta vs tors. theta energy: -172.469 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2163.538984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.538984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.905732 (E_RNA) where: Base-Base interactions energy: -1493.208 where: short stacking energy: -625.362 Base-Backbone interact. energy: 0.510 local terms energy: -695.207670 where: bonds (distance) C4'-P energy: -127.837 bonds (distance) P-C4' energy: -137.781 flat angles C4'-P-C4' energy: -151.694 flat angles P-C4'-P energy: -100.553 tors. eta vs tors. theta energy: -177.344 Dist. restrs. and SS energy: 24.367 (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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2090.975144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.975144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.048244 (E_RNA) where: Base-Base interactions energy: -1464.124 where: short stacking energy: -607.888 Base-Backbone interact. energy: -2.284 local terms energy: -645.639484 where: bonds (distance) C4'-P energy: -130.999 bonds (distance) P-C4' energy: -104.113 flat angles C4'-P-C4' energy: -132.349 flat angles P-C4'-P energy: -105.730 tors. eta vs tors. theta energy: -172.448 Dist. restrs. and SS energy: 21.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2069.842342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.842342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.781495 (E_RNA) where: Base-Base interactions energy: -1452.135 where: short stacking energy: -625.793 Base-Backbone interact. energy: 12.603 local terms energy: -643.249423 where: bonds (distance) C4'-P energy: -121.928 bonds (distance) P-C4' energy: -119.975 flat angles C4'-P-C4' energy: -137.813 flat angles P-C4'-P energy: -83.884 tors. eta vs tors. theta energy: -179.649 Dist. restrs. and SS energy: 12.939 (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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1935.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.768155 (E_RNA) where: Base-Base interactions energy: -1343.083 where: short stacking energy: -541.377 Base-Backbone interact. energy: 4.747 local terms energy: -620.432670 where: bonds (distance) C4'-P energy: -149.160 bonds (distance) P-C4' energy: -120.958 flat angles C4'-P-C4' energy: -114.789 flat angles P-C4'-P energy: -97.747 tors. eta vs tors. theta energy: -137.779 Dist. restrs. and SS energy: 23.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1796.459782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.459782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.727701 (E_RNA) where: Base-Base interactions energy: -1244.487 where: short stacking energy: -508.259 Base-Backbone interact. energy: -1.636 local terms energy: -582.604335 where: bonds (distance) C4'-P energy: -124.178 bonds (distance) P-C4' energy: -120.312 flat angles C4'-P-C4' energy: -114.259 flat angles P-C4'-P energy: -86.160 tors. eta vs tors. theta energy: -137.695 Dist. restrs. and SS energy: 32.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1795.171356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.171356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.534767 (E_RNA) where: Base-Base interactions energy: -1278.574 where: short stacking energy: -503.417 Base-Backbone interact. energy: -0.181 local terms energy: -539.780460 where: bonds (distance) C4'-P energy: -126.611 bonds (distance) P-C4' energy: -109.485 flat angles C4'-P-C4' energy: -113.816 flat angles P-C4'-P energy: -72.190 tors. eta vs tors. theta energy: -117.679 Dist. restrs. and SS energy: 23.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2598.331417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.331417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.067081 (E_RNA) where: Base-Base interactions energy: -1815.071 where: short stacking energy: -750.746 Base-Backbone interact. energy: -0.618 local terms energy: -800.378218 where: bonds (distance) C4'-P energy: -151.197 bonds (distance) P-C4' energy: -158.144 flat angles C4'-P-C4' energy: -173.100 flat angles P-C4'-P energy: -106.671 tors. eta vs tors. theta energy: -211.267 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2536.108717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.108717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.068822 (E_RNA) where: Base-Base interactions energy: -1751.863 where: short stacking energy: -724.131 Base-Backbone interact. energy: -3.209 local terms energy: -782.996739 where: bonds (distance) C4'-P energy: -155.020 bonds (distance) P-C4' energy: -140.374 flat angles C4'-P-C4' energy: -179.442 flat angles P-C4'-P energy: -106.876 tors. eta vs tors. theta energy: -201.285 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2377.915435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.915435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.309606 (E_RNA) where: Base-Base interactions energy: -1647.539 where: short stacking energy: -713.733 Base-Backbone interact. energy: -3.979 local terms energy: -731.791879 where: bonds (distance) C4'-P energy: -150.243 bonds (distance) P-C4' energy: -133.063 flat angles C4'-P-C4' energy: -152.391 flat angles P-C4'-P energy: -104.283 tors. eta vs tors. theta energy: -191.813 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. 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: -2262.719687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.719687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.480084 (E_RNA) where: Base-Base interactions energy: -1552.646 where: short stacking energy: -627.905 Base-Backbone interact. energy: -2.214 local terms energy: -713.619671 where: bonds (distance) C4'-P energy: -139.610 bonds (distance) P-C4' energy: -138.745 flat angles C4'-P-C4' energy: -152.241 flat angles P-C4'-P energy: -101.673 tors. eta vs tors. theta energy: -181.350 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2200.000758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.000758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.481335 (E_RNA) where: Base-Base interactions energy: -1536.486 where: short stacking energy: -637.743 Base-Backbone interact. energy: -5.747 local terms energy: -683.247925 where: bonds (distance) C4'-P energy: -122.927 bonds (distance) P-C4' energy: -134.776 flat angles C4'-P-C4' energy: -153.835 flat angles P-C4'-P energy: -95.766 tors. eta vs tors. theta energy: -175.943 Dist. restrs. and SS energy: 25.481 (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: 20 Temperature: 1.150000 Total energy: -2144.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.276952 (E_RNA) where: Base-Base interactions energy: -1508.459 where: short stacking energy: -623.219 Base-Backbone interact. energy: 6.472 local terms energy: -666.289803 where: bonds (distance) C4'-P energy: -131.544 bonds (distance) P-C4' energy: -134.006 flat angles C4'-P-C4' energy: -141.405 flat angles P-C4'-P energy: -93.266 tors. eta vs tors. theta energy: -166.069 Dist. restrs. and SS energy: 23.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2114.919564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.919564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.608436 (E_RNA) where: Base-Base interactions energy: -1479.025 where: short stacking energy: -614.769 Base-Backbone interact. energy: -1.406 local terms energy: -646.177348 where: bonds (distance) C4'-P energy: -117.483 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -133.474 flat angles P-C4'-P energy: -95.441 tors. eta vs tors. theta energy: -175.995 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1927.598423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.598423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.913877 (E_RNA) where: Base-Base interactions energy: -1342.498 where: short stacking energy: -551.126 Base-Backbone interact. energy: 0.839 local terms energy: -614.254680 where: bonds (distance) C4'-P energy: -128.788 bonds (distance) P-C4' energy: -131.308 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -82.854 tors. eta vs tors. theta energy: -135.585 Dist. restrs. and SS energy: 28.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1908.133554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.133554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.757042 (E_RNA) where: Base-Base interactions energy: -1352.404 where: short stacking energy: -526.733 Base-Backbone interact. energy: -0.396 local terms energy: -570.957401 where: bonds (distance) C4'-P energy: -100.580 bonds (distance) P-C4' energy: -125.597 flat angles C4'-P-C4' energy: -138.299 flat angles P-C4'-P energy: -74.781 tors. eta vs tors. theta energy: -131.701 Dist. restrs. and SS energy: 15.623 (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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1714.344638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.344638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.014785 (E_RNA) where: Base-Base interactions energy: -1206.827 where: short stacking energy: -485.278 Base-Backbone interact. energy: 4.749 local terms energy: -538.937240 where: bonds (distance) C4'-P energy: -110.701 bonds (distance) P-C4' energy: -103.237 flat angles C4'-P-C4' energy: -130.177 flat angles P-C4'-P energy: -70.971 tors. eta vs tors. theta energy: -123.852 Dist. restrs. and SS energy: 26.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2590.020500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.020500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.808539 (E_RNA) where: Base-Base interactions energy: -1814.158 where: short stacking energy: -752.980 Base-Backbone interact. energy: -3.672 local terms energy: -791.979142 where: bonds (distance) C4'-P energy: -129.882 bonds (distance) P-C4' energy: -165.266 flat angles C4'-P-C4' energy: -174.471 flat angles P-C4'-P energy: -110.192 tors. eta vs tors. theta energy: -212.168 Dist. restrs. and SS energy: 19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2539.584356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.584356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.639107 (E_RNA) where: Base-Base interactions energy: -1741.561 where: short stacking energy: -741.290 Base-Backbone interact. energy: 0.614 local terms energy: -809.692133 where: bonds (distance) C4'-P energy: -159.096 bonds (distance) P-C4' energy: -152.953 flat angles C4'-P-C4' energy: -173.426 flat angles P-C4'-P energy: -115.919 tors. eta vs tors. theta energy: -208.298 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2425.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.758471 (E_RNA) where: Base-Base interactions energy: -1680.215 where: short stacking energy: -704.119 Base-Backbone interact. energy: -1.898 local terms energy: -748.644944 where: bonds (distance) C4'-P energy: -153.561 bonds (distance) P-C4' energy: -146.675 flat angles C4'-P-C4' energy: -149.502 flat angles P-C4'-P energy: -103.256 tors. eta vs tors. theta energy: -195.651 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2352.317914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.317914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.050943 (E_RNA) where: Base-Base interactions energy: -1619.894 where: short stacking energy: -693.308 Base-Backbone interact. energy: -0.005 local terms energy: -736.152098 where: bonds (distance) C4'-P energy: -143.528 bonds (distance) P-C4' energy: -140.534 flat angles C4'-P-C4' energy: -159.392 flat angles P-C4'-P energy: -105.188 tors. eta vs tors. theta energy: -187.510 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2148.409347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.409347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.799000 (E_RNA) where: Base-Base interactions energy: -1502.827 where: short stacking energy: -631.448 Base-Backbone interact. energy: -2.533 local terms energy: -664.438864 where: bonds (distance) C4'-P energy: -116.612 bonds (distance) P-C4' energy: -136.972 flat angles C4'-P-C4' energy: -140.810 flat angles P-C4'-P energy: -105.437 tors. eta vs tors. theta energy: -164.609 Dist. restrs. and SS energy: 21.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2190.701208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.343482 (E_RNA) where: Base-Base interactions energy: -1510.088 where: short stacking energy: -626.112 Base-Backbone interact. energy: 3.194 local terms energy: -697.449957 where: bonds (distance) C4'-P energy: -128.545 bonds (distance) P-C4' energy: -162.416 flat angles C4'-P-C4' energy: -138.851 flat angles P-C4'-P energy: -99.077 tors. eta vs tors. theta energy: -168.560 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2113.124912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.124912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.267711 (E_RNA) where: Base-Base interactions energy: -1449.133 where: short stacking energy: -589.695 Base-Backbone interact. energy: -4.796 local terms energy: -670.338970 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -133.872 flat angles C4'-P-C4' energy: -155.623 flat angles P-C4'-P energy: -100.440 tors. eta vs tors. theta energy: -164.450 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1968.336165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.336165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.691983 (E_RNA) where: Base-Base interactions energy: -1394.343 where: short stacking energy: -565.785 Base-Backbone interact. energy: 2.259 local terms energy: -599.608230 where: bonds (distance) C4'-P energy: -118.051 bonds (distance) P-C4' energy: -131.128 flat angles C4'-P-C4' energy: -128.358 flat angles P-C4'-P energy: -85.101 tors. eta vs tors. theta energy: -136.971 Dist. restrs. and SS energy: 23.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1832.793470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.793470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.454367 (E_RNA) where: Base-Base interactions energy: -1261.751 where: short stacking energy: -519.793 Base-Backbone interact. energy: 1.081 local terms energy: -596.784217 where: bonds (distance) C4'-P energy: -130.712 bonds (distance) P-C4' energy: -132.510 flat angles C4'-P-C4' energy: -130.939 flat angles P-C4'-P energy: -76.803 tors. eta vs tors. theta energy: -125.820 Dist. restrs. and SS energy: 24.661 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1712.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.280446 (E_RNA) where: Base-Base interactions energy: -1155.342 where: short stacking energy: -463.687 Base-Backbone interact. energy: 0.718 local terms energy: -587.656452 where: bonds (distance) C4'-P energy: -120.716 bonds (distance) P-C4' energy: -115.311 flat angles C4'-P-C4' energy: -159.487 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -111.984 Dist. restrs. and SS energy: 30.003 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2599.201028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.201028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.422175 (E_RNA) where: Base-Base interactions energy: -1795.278 where: short stacking energy: -775.328 Base-Backbone interact. energy: -3.074 local terms energy: -822.070576 where: bonds (distance) C4'-P energy: -148.250 bonds (distance) P-C4' energy: -149.054 flat angles C4'-P-C4' energy: -185.678 flat angles P-C4'-P energy: -120.699 tors. eta vs tors. theta energy: -218.390 Dist. restrs. and SS energy: 21.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2556.646362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.646362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.661253 (E_RNA) where: Base-Base interactions energy: -1789.350 where: short stacking energy: -746.344 Base-Backbone interact. energy: 3.410 local terms energy: -779.720800 where: bonds (distance) C4'-P energy: -145.776 bonds (distance) P-C4' energy: -143.906 flat angles C4'-P-C4' energy: -176.503 flat angles P-C4'-P energy: -112.096 tors. eta vs tors. theta energy: -201.439 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2428.553616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.553616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.862690 (E_RNA) where: Base-Base interactions energy: -1662.961 where: short stacking energy: -697.709 Base-Backbone interact. energy: -4.002 local terms energy: -765.899724 where: bonds (distance) C4'-P energy: -143.648 bonds (distance) P-C4' energy: -150.117 flat angles C4'-P-C4' energy: -163.317 flat angles P-C4'-P energy: -105.693 tors. eta vs tors. theta energy: -203.124 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2346.356326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.356326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.116426 (E_RNA) where: Base-Base interactions energy: -1624.120 where: short stacking energy: -664.898 Base-Backbone interact. energy: -2.773 local terms energy: -723.224058 where: bonds (distance) C4'-P energy: -141.003 bonds (distance) P-C4' energy: -130.170 flat angles C4'-P-C4' energy: -159.453 flat angles P-C4'-P energy: -103.693 tors. eta vs tors. theta energy: -188.904 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2165.553737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.553737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.278947 (E_RNA) where: Base-Base interactions energy: -1476.574 where: short stacking energy: -597.823 Base-Backbone interact. energy: -1.858 local terms energy: -709.846596 where: bonds (distance) C4'-P energy: -153.638 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -148.005 flat angles P-C4'-P energy: -106.980 tors. eta vs tors. theta energy: -170.196 Dist. restrs. and SS energy: 22.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2177.263344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.263344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.876853 (E_RNA) where: Base-Base interactions energy: -1498.339 where: short stacking energy: -610.174 Base-Backbone interact. energy: 0.295 local terms energy: -691.832251 where: bonds (distance) C4'-P energy: -126.382 bonds (distance) P-C4' energy: -139.546 flat angles C4'-P-C4' energy: -147.652 flat angles P-C4'-P energy: -97.242 tors. eta vs tors. theta energy: -181.011 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2084.827722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.827722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.434818 (E_RNA) where: Base-Base interactions energy: -1437.410 where: short stacking energy: -608.251 Base-Backbone interact. energy: -0.704 local terms energy: -665.321500 where: bonds (distance) C4'-P energy: -129.756 bonds (distance) P-C4' energy: -132.989 flat angles C4'-P-C4' energy: -156.871 flat angles P-C4'-P energy: -85.622 tors. eta vs tors. theta energy: -160.083 Dist. restrs. and SS energy: 18.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1952.375473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.375473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.761058 (E_RNA) where: Base-Base interactions energy: -1367.107 where: short stacking energy: -551.105 Base-Backbone interact. energy: -3.219 local terms energy: -596.435838 where: bonds (distance) C4'-P energy: -116.991 bonds (distance) P-C4' energy: -118.676 flat angles C4'-P-C4' energy: -134.350 flat angles P-C4'-P energy: -71.932 tors. eta vs tors. theta energy: -154.488 Dist. restrs. and SS energy: 14.386 (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: 22 Temperature: 1.300000 Total energy: -1797.484615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.484615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.273813 (E_RNA) where: Base-Base interactions energy: -1232.567 where: short stacking energy: -492.584 Base-Backbone interact. energy: -3.297 local terms energy: -585.409713 where: bonds (distance) C4'-P energy: -126.210 bonds (distance) P-C4' energy: -116.083 flat angles C4'-P-C4' energy: -135.988 flat angles P-C4'-P energy: -72.794 tors. eta vs tors. theta energy: -134.335 Dist. restrs. and SS energy: 23.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1780.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.152862 (E_RNA) where: Base-Base interactions energy: -1237.030 where: short stacking energy: -461.413 Base-Backbone interact. energy: -3.733 local terms energy: -573.389903 where: bonds (distance) C4'-P energy: -124.474 bonds (distance) P-C4' energy: -120.430 flat angles C4'-P-C4' energy: -126.027 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -135.121 Dist. restrs. and SS energy: 33.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2606.425082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.425082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.008504 (E_RNA) where: Base-Base interactions energy: -1812.618 where: short stacking energy: -752.909 Base-Backbone interact. energy: 0.467 local terms energy: -812.858328 where: bonds (distance) C4'-P energy: -153.521 bonds (distance) P-C4' energy: -160.094 flat angles C4'-P-C4' energy: -175.928 flat angles P-C4'-P energy: -116.826 tors. eta vs tors. theta energy: -206.489 Dist. restrs. and SS energy: 18.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2598.109620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.109620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.898179 (E_RNA) where: Base-Base interactions energy: -1812.953 where: short stacking energy: -787.144 Base-Backbone interact. energy: -3.797 local terms energy: -789.148328 where: bonds (distance) C4'-P energy: -137.188 bonds (distance) P-C4' energy: -151.478 flat angles C4'-P-C4' energy: -174.360 flat angles P-C4'-P energy: -107.087 tors. eta vs tors. theta energy: -219.035 Dist. restrs. and SS energy: 7.789 (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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2427.779772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.779772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.979325 (E_RNA) where: Base-Base interactions energy: -1710.734 where: short stacking energy: -734.386 Base-Backbone interact. energy: -1.884 local terms energy: -720.361345 where: bonds (distance) C4'-P energy: -121.882 bonds (distance) P-C4' energy: -129.960 flat angles C4'-P-C4' energy: -164.739 flat angles P-C4'-P energy: -105.470 tors. eta vs tors. theta energy: -198.311 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2370.318651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.318651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.452548 (E_RNA) where: Base-Base interactions energy: -1651.229 where: short stacking energy: -684.576 Base-Backbone interact. energy: -2.676 local terms energy: -718.547529 where: bonds (distance) C4'-P energy: -124.487 bonds (distance) P-C4' energy: -132.944 flat angles C4'-P-C4' energy: -158.985 flat angles P-C4'-P energy: -105.781 tors. eta vs tors. theta energy: -196.351 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2199.811970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.811970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.734371 (E_RNA) where: Base-Base interactions energy: -1535.001 where: short stacking energy: -636.255 Base-Backbone interact. energy: -5.738 local terms energy: -679.995954 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -120.952 flat angles C4'-P-C4' energy: -158.211 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -186.799 Dist. restrs. and SS energy: 20.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2204.578392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.578392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.193643 (E_RNA) where: Base-Base interactions energy: -1529.024 where: short stacking energy: -654.104 Base-Backbone interact. energy: -6.133 local terms energy: -680.036801 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -122.627 flat angles C4'-P-C4' energy: -137.131 flat angles P-C4'-P energy: -105.174 tors. eta vs tors. theta energy: -185.243 Dist. restrs. and SS energy: 10.615 (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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2101.063228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.063228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.381831 (E_RNA) where: Base-Base interactions energy: -1439.493 where: short stacking energy: -567.675 Base-Backbone interact. energy: -1.900 local terms energy: -673.988939 where: bonds (distance) C4'-P energy: -125.194 bonds (distance) P-C4' energy: -144.060 flat angles C4'-P-C4' energy: -150.442 flat angles P-C4'-P energy: -98.695 tors. eta vs tors. theta energy: -155.599 Dist. restrs. and SS energy: 14.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2009.881323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.881323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.853285 (E_RNA) where: Base-Base interactions energy: -1415.491 where: short stacking energy: -563.819 Base-Backbone interact. energy: -2.762 local terms energy: -606.600507 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -109.983 flat angles C4'-P-C4' energy: -139.420 flat angles P-C4'-P energy: -93.088 tors. eta vs tors. theta energy: -160.083 Dist. restrs. and SS energy: 14.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1818.731352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.731352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.939176 (E_RNA) where: Base-Base interactions energy: -1254.284 where: short stacking energy: -507.966 Base-Backbone interact. energy: -3.671 local terms energy: -582.984900 where: bonds (distance) C4'-P energy: -118.477 bonds (distance) P-C4' energy: -117.558 flat angles C4'-P-C4' energy: -141.713 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -119.103 Dist. restrs. and SS energy: 22.208 (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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1740.735230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.735230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.992485 (E_RNA) where: Base-Base interactions energy: -1229.160 where: short stacking energy: -491.787 Base-Backbone interact. energy: -1.347 local terms energy: -542.485508 where: bonds (distance) C4'-P energy: -105.602 bonds (distance) P-C4' energy: -130.102 flat angles C4'-P-C4' energy: -118.887 flat angles P-C4'-P energy: -80.670 tors. eta vs tors. theta energy: -107.224 Dist. restrs. and SS energy: 32.257 (S_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: 24 Temperature: 0.900000 Total energy: -2595.439061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.439061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.091895 (E_RNA) where: Base-Base interactions energy: -1811.605 where: short stacking energy: -767.254 Base-Backbone interact. energy: -2.742 local terms energy: -804.744607 where: bonds (distance) C4'-P energy: -155.043 bonds (distance) P-C4' energy: -156.672 flat angles C4'-P-C4' energy: -184.509 flat angles P-C4'-P energy: -104.552 tors. eta vs tors. theta energy: -203.968 Dist. restrs. and SS energy: 23.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2601.347948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.347948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.244001 (E_RNA) where: Base-Base interactions energy: -1814.198 where: short stacking energy: -771.082 Base-Backbone interact. energy: -4.224 local terms energy: -796.822100 where: bonds (distance) C4'-P energy: -141.719 bonds (distance) P-C4' energy: -144.397 flat angles C4'-P-C4' energy: -162.105 flat angles P-C4'-P energy: -122.927 tors. eta vs tors. theta energy: -225.674 Dist. restrs. and SS energy: 13.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2451.979896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.979896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.656562 (E_RNA) where: Base-Base interactions energy: -1687.221 where: short stacking energy: -710.666 Base-Backbone interact. energy: -3.189 local terms energy: -765.247118 where: bonds (distance) C4'-P energy: -141.744 bonds (distance) P-C4' energy: -137.446 flat angles C4'-P-C4' energy: -175.479 flat angles P-C4'-P energy: -103.234 tors. eta vs tors. theta energy: -207.344 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2407.389709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.389709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.404906 (E_RNA) where: Base-Base interactions energy: -1644.994 where: short stacking energy: -708.919 Base-Backbone interact. energy: -3.207 local terms energy: -764.203985 where: bonds (distance) C4'-P energy: -130.233 bonds (distance) P-C4' energy: -163.340 flat angles C4'-P-C4' energy: -160.816 flat angles P-C4'-P energy: -114.336 tors. eta vs tors. theta energy: -195.480 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2291.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.991748 (E_RNA) where: Base-Base interactions energy: -1585.236 where: short stacking energy: -666.003 Base-Backbone interact. energy: -0.589 local terms energy: -710.166444 where: bonds (distance) C4'-P energy: -142.865 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -156.459 flat angles P-C4'-P energy: -100.598 tors. eta vs tors. theta energy: -188.744 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2085.939173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.939173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.612469 (E_RNA) where: Base-Base interactions energy: -1439.159 where: short stacking energy: -604.298 Base-Backbone interact. energy: 5.646 local terms energy: -675.098889 where: bonds (distance) C4'-P energy: -138.340 bonds (distance) P-C4' energy: -138.126 flat angles C4'-P-C4' energy: -155.374 flat angles P-C4'-P energy: -93.537 tors. eta vs tors. theta energy: -149.722 Dist. restrs. and SS energy: 22.673 (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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2146.712742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.712742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.633392 (E_RNA) where: Base-Base interactions energy: -1490.561 where: short stacking energy: -612.730 Base-Backbone interact. energy: -3.268 local terms energy: -667.803817 where: bonds (distance) C4'-P energy: -134.827 bonds (distance) P-C4' energy: -130.581 flat angles C4'-P-C4' energy: -145.121 flat angles P-C4'-P energy: -76.064 tors. eta vs tors. theta energy: -181.211 Dist. restrs. and SS energy: 14.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2040.068340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.068340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.166261 (E_RNA) where: Base-Base interactions energy: -1385.619 where: short stacking energy: -561.074 Base-Backbone interact. energy: 2.180 local terms energy: -670.727299 where: bonds (distance) C4'-P energy: -132.888 bonds (distance) P-C4' energy: -137.623 flat angles C4'-P-C4' energy: -139.787 flat angles P-C4'-P energy: -101.855 tors. eta vs tors. theta energy: -158.574 Dist. restrs. and SS energy: 14.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1836.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.179639 (E_RNA) where: Base-Base interactions energy: -1275.857 where: short stacking energy: -528.999 Base-Backbone interact. energy: -4.110 local terms energy: -574.212932 where: bonds (distance) C4'-P energy: -119.712 bonds (distance) P-C4' energy: -116.053 flat angles C4'-P-C4' energy: -116.256 flat angles P-C4'-P energy: -83.671 tors. eta vs tors. theta energy: -138.521 Dist. restrs. and SS energy: 17.376 (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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1807.265313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.265313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.459315 (E_RNA) where: Base-Base interactions energy: -1307.676 where: short stacking energy: -520.038 Base-Backbone interact. energy: -2.340 local terms energy: -517.442683 where: bonds (distance) C4'-P energy: -115.611 bonds (distance) P-C4' energy: -99.220 flat angles C4'-P-C4' energy: -116.616 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -134.503 Dist. restrs. and SS energy: 20.194 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2572.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.493338 (E_RNA) where: Base-Base interactions energy: -1780.661 where: short stacking energy: -767.682 Base-Backbone interact. energy: -3.192 local terms energy: -807.640617 where: bonds (distance) C4'-P energy: -155.468 bonds (distance) P-C4' energy: -145.744 flat angles C4'-P-C4' energy: -178.179 flat angles P-C4'-P energy: -117.228 tors. eta vs tors. theta energy: -211.022 Dist. restrs. and SS energy: 19.295 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2599.555704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.555704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.016488 (E_RNA) where: Base-Base interactions energy: -1831.402 where: short stacking energy: -791.902 Base-Backbone interact. energy: -2.565 local terms energy: -774.049107 where: bonds (distance) C4'-P energy: -132.519 bonds (distance) P-C4' energy: -126.341 flat angles C4'-P-C4' energy: -169.209 flat angles P-C4'-P energy: -110.971 tors. eta vs tors. theta energy: -235.011 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2474.513346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.513346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.953014 (E_RNA) where: Base-Base interactions energy: -1678.131 where: short stacking energy: -725.256 Base-Backbone interact. energy: -0.239 local terms energy: -800.582889 where: bonds (distance) C4'-P energy: -160.345 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -160.413 flat angles P-C4'-P energy: -119.746 tors. eta vs tors. theta energy: -223.883 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2363.200412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.200412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.700149 (E_RNA) where: Base-Base interactions energy: -1647.810 where: short stacking energy: -682.873 Base-Backbone interact. energy: -4.030 local terms energy: -716.860557 where: bonds (distance) C4'-P energy: -127.022 bonds (distance) P-C4' energy: -137.989 flat angles C4'-P-C4' energy: -163.531 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -190.062 Dist. restrs. and SS energy: 5.500 (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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2275.470974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.470974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.162617 (E_RNA) where: Base-Base interactions energy: -1580.576 where: short stacking energy: -679.163 Base-Backbone interact. energy: -2.119 local terms energy: -698.467232 where: bonds (distance) C4'-P energy: -125.376 bonds (distance) P-C4' energy: -126.896 flat angles C4'-P-C4' energy: -162.026 flat angles P-C4'-P energy: -100.141 tors. eta vs tors. theta energy: -184.028 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2235.437635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.437635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.471180 (E_RNA) where: Base-Base interactions energy: -1504.279 where: short stacking energy: -623.353 Base-Backbone interact. energy: -1.007 local terms energy: -741.185246 where: bonds (distance) C4'-P energy: -134.255 bonds (distance) P-C4' energy: -151.175 flat angles C4'-P-C4' energy: -144.456 flat angles P-C4'-P energy: -116.157 tors. eta vs tors. theta energy: -195.141 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2059.179180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.809935 (E_RNA) where: Base-Base interactions energy: -1431.425 where: short stacking energy: -590.598 Base-Backbone interact. energy: -1.633 local terms energy: -649.752654 where: bonds (distance) C4'-P energy: -132.271 bonds (distance) P-C4' energy: -130.071 flat angles C4'-P-C4' energy: -138.178 flat angles P-C4'-P energy: -98.461 tors. eta vs tors. theta energy: -150.772 Dist. restrs. and SS energy: 23.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2026.177511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.177511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.263838 (E_RNA) where: Base-Base interactions energy: -1424.402 where: short stacking energy: -606.093 Base-Backbone interact. energy: 0.678 local terms energy: -621.539661 where: bonds (distance) C4'-P energy: -122.518 bonds (distance) P-C4' energy: -116.016 flat angles C4'-P-C4' energy: -147.539 flat angles P-C4'-P energy: -80.632 tors. eta vs tors. theta energy: -154.835 Dist. restrs. and SS energy: 19.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1772.121870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.121870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.809418 (E_RNA) where: Base-Base interactions energy: -1222.185 where: short stacking energy: -474.987 Base-Backbone interact. energy: -5.441 local terms energy: -568.183381 where: bonds (distance) C4'-P energy: -124.992 bonds (distance) P-C4' energy: -123.091 flat angles C4'-P-C4' energy: -128.770 flat angles P-C4'-P energy: -78.230 tors. eta vs tors. theta energy: -113.099 Dist. restrs. and SS energy: 23.688 (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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1760.867169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.867169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.264865 (E_RNA) where: Base-Base interactions energy: -1190.123 where: short stacking energy: -492.399 Base-Backbone interact. energy: 3.229 local terms energy: -593.371762 where: bonds (distance) C4'-P energy: -118.679 bonds (distance) P-C4' energy: -134.402 flat angles C4'-P-C4' energy: -140.361 flat angles P-C4'-P energy: -80.374 tors. eta vs tors. theta energy: -119.555 Dist. restrs. and SS energy: 19.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2683.679082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.679082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.683895 (E_RNA) where: Base-Base interactions energy: -1860.001 where: short stacking energy: -803.680 Base-Backbone interact. energy: -3.199 local terms energy: -825.484070 where: bonds (distance) C4'-P energy: -155.993 bonds (distance) P-C4' energy: -152.280 flat angles C4'-P-C4' energy: -171.991 flat angles P-C4'-P energy: -118.514 tors. eta vs tors. theta energy: -226.706 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2541.635277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.635277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.031804 (E_RNA) where: Base-Base interactions energy: -1771.501 where: short stacking energy: -743.860 Base-Backbone interact. energy: -6.100 local terms energy: -780.430937 where: bonds (distance) C4'-P energy: -141.777 bonds (distance) P-C4' energy: -159.971 flat angles C4'-P-C4' energy: -158.527 flat angles P-C4'-P energy: -114.908 tors. eta vs tors. theta energy: -205.248 Dist. restrs. and SS energy: 16.397 (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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2453.365952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.365952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.843759 (E_RNA) where: Base-Base interactions energy: -1704.985 where: short stacking energy: -716.335 Base-Backbone interact. energy: -0.839 local terms energy: -751.020122 where: bonds (distance) C4'-P energy: -138.881 bonds (distance) P-C4' energy: -129.163 flat angles C4'-P-C4' energy: -170.407 flat angles P-C4'-P energy: -99.054 tors. eta vs tors. theta energy: -213.515 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2358.497617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.497617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.465421 (E_RNA) where: Base-Base interactions energy: -1646.030 where: short stacking energy: -698.160 Base-Backbone interact. energy: -0.713 local terms energy: -717.721742 where: bonds (distance) C4'-P energy: -112.026 bonds (distance) P-C4' energy: -145.948 flat angles C4'-P-C4' energy: -165.080 flat angles P-C4'-P energy: -105.433 tors. eta vs tors. theta energy: -189.235 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2274.637279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.637279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.050885 (E_RNA) where: Base-Base interactions energy: -1586.850 where: short stacking energy: -670.962 Base-Backbone interact. energy: 3.268 local terms energy: -695.468588 where: bonds (distance) C4'-P energy: -125.589 bonds (distance) P-C4' energy: -140.458 flat angles C4'-P-C4' energy: -145.733 flat angles P-C4'-P energy: -104.263 tors. eta vs tors. theta energy: -179.425 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2212.460970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.460970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.174980 (E_RNA) where: Base-Base interactions energy: -1519.992 where: short stacking energy: -642.871 Base-Backbone interact. energy: 1.993 local terms energy: -714.176556 where: bonds (distance) C4'-P energy: -137.424 bonds (distance) P-C4' energy: -134.325 flat angles C4'-P-C4' energy: -162.180 flat angles P-C4'-P energy: -89.754 tors. eta vs tors. theta energy: -190.494 Dist. restrs. and SS energy: 19.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2045.790821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.790821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.708743 (E_RNA) where: Base-Base interactions energy: -1435.396 where: short stacking energy: -605.876 Base-Backbone interact. energy: -1.906 local terms energy: -633.407318 where: bonds (distance) C4'-P energy: -134.479 bonds (distance) P-C4' energy: -134.839 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -87.074 tors. eta vs tors. theta energy: -152.267 Dist. restrs. and SS energy: 24.918 (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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2114.134759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.134759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.887768 (E_RNA) where: Base-Base interactions energy: -1489.152 where: short stacking energy: -630.629 Base-Backbone interact. energy: -3.254 local terms energy: -641.481864 where: bonds (distance) C4'-P energy: -112.275 bonds (distance) P-C4' energy: -121.659 flat angles C4'-P-C4' energy: -146.363 flat angles P-C4'-P energy: -83.501 tors. eta vs tors. theta energy: -177.684 Dist. restrs. and SS energy: 19.753 (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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1724.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.352198 (E_RNA) where: Base-Base interactions energy: -1213.941 where: short stacking energy: -495.843 Base-Backbone interact. energy: -4.762 local terms energy: -532.648556 where: bonds (distance) C4'-P energy: -99.900 bonds (distance) P-C4' energy: -118.077 flat angles C4'-P-C4' energy: -117.455 flat angles P-C4'-P energy: -79.508 tors. eta vs tors. theta energy: -117.708 Dist. restrs. and SS energy: 27.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1755.690545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.690545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.452509 (E_RNA) where: Base-Base interactions energy: -1226.763 where: short stacking energy: -489.588 Base-Backbone interact. energy: 0.061 local terms energy: -555.750272 where: bonds (distance) C4'-P energy: -116.731 bonds (distance) P-C4' energy: -126.626 flat angles C4'-P-C4' energy: -110.769 flat angles P-C4'-P energy: -77.306 tors. eta vs tors. theta energy: -124.318 Dist. restrs. and SS energy: 26.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2655.880967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.880967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.336974 (E_RNA) where: Base-Base interactions energy: -1816.800 where: short stacking energy: -779.781 Base-Backbone interact. energy: -3.367 local terms energy: -846.169684 where: bonds (distance) C4'-P energy: -156.778 bonds (distance) P-C4' energy: -163.996 flat angles C4'-P-C4' energy: -177.403 flat angles P-C4'-P energy: -124.564 tors. eta vs tors. theta energy: -223.429 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2530.687366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.687366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.256111 (E_RNA) where: Base-Base interactions energy: -1766.719 where: short stacking energy: -729.022 Base-Backbone interact. energy: -4.749 local terms energy: -779.787852 where: bonds (distance) C4'-P energy: -158.871 bonds (distance) P-C4' energy: -147.719 flat angles C4'-P-C4' energy: -160.675 flat angles P-C4'-P energy: -109.576 tors. eta vs tors. theta energy: -202.947 Dist. restrs. and SS energy: 20.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2483.438385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.438385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.507838 (E_RNA) where: Base-Base interactions energy: -1714.499 where: short stacking energy: -744.587 Base-Backbone interact. energy: -3.844 local terms energy: -770.164576 where: bonds (distance) C4'-P energy: -143.411 bonds (distance) P-C4' energy: -143.467 flat angles C4'-P-C4' energy: -167.494 flat angles P-C4'-P energy: -105.283 tors. eta vs tors. theta energy: -210.510 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2337.286797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.286797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.864797 (E_RNA) where: Base-Base interactions energy: -1605.869 where: short stacking energy: -690.754 Base-Backbone interact. energy: -4.054 local terms energy: -733.942319 where: bonds (distance) C4'-P energy: -134.072 bonds (distance) P-C4' energy: -148.396 flat angles C4'-P-C4' energy: -157.187 flat angles P-C4'-P energy: -95.360 tors. eta vs tors. theta energy: -198.927 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2294.334261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.334261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.789304 (E_RNA) where: Base-Base interactions energy: -1607.278 where: short stacking energy: -659.679 Base-Backbone interact. energy: -2.743 local terms energy: -688.768356 where: bonds (distance) C4'-P energy: -115.797 bonds (distance) P-C4' energy: -131.789 flat angles C4'-P-C4' energy: -160.097 flat angles P-C4'-P energy: -103.989 tors. eta vs tors. theta energy: -177.096 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2245.129642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.129642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.462819 (E_RNA) where: Base-Base interactions energy: -1592.074 where: short stacking energy: -659.107 Base-Backbone interact. energy: -1.453 local terms energy: -663.935822 where: bonds (distance) C4'-P energy: -112.252 bonds (distance) P-C4' energy: -133.679 flat angles C4'-P-C4' energy: -142.551 flat angles P-C4'-P energy: -75.179 tors. eta vs tors. theta energy: -200.274 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2019.527433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.527433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.472996 (E_RNA) where: Base-Base interactions energy: -1374.797 where: short stacking energy: -584.679 Base-Backbone interact. energy: -1.599 local terms energy: -661.077467 where: bonds (distance) C4'-P energy: -130.734 bonds (distance) P-C4' energy: -123.827 flat angles C4'-P-C4' energy: -158.905 flat angles P-C4'-P energy: -86.158 tors. eta vs tors. theta energy: -161.454 Dist. restrs. and SS energy: 17.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2086.123871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.123871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.450412 (E_RNA) where: Base-Base interactions energy: -1439.751 where: short stacking energy: -593.709 Base-Backbone interact. energy: 0.929 local terms energy: -658.628742 where: bonds (distance) C4'-P energy: -115.989 bonds (distance) P-C4' energy: -127.153 flat angles C4'-P-C4' energy: -142.051 flat angles P-C4'-P energy: -100.216 tors. eta vs tors. theta energy: -173.220 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1773.269730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.269730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.810727 (E_RNA) where: Base-Base interactions energy: -1251.296 where: short stacking energy: -498.826 Base-Backbone interact. energy: 0.663 local terms energy: -549.177964 where: bonds (distance) C4'-P energy: -115.627 bonds (distance) P-C4' energy: -130.314 flat angles C4'-P-C4' energy: -124.658 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -120.138 Dist. restrs. and SS energy: 26.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1826.545958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.545958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.910782 (E_RNA) where: Base-Base interactions energy: -1267.083 where: short stacking energy: -485.289 Base-Backbone interact. energy: -3.425 local terms energy: -573.403457 where: bonds (distance) C4'-P energy: -114.151 bonds (distance) P-C4' energy: -116.414 flat angles C4'-P-C4' energy: -132.222 flat angles P-C4'-P energy: -92.839 tors. eta vs tors. theta energy: -117.778 Dist. restrs. and SS energy: 17.365 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2662.208282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.208282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.027078 (E_RNA) where: Base-Base interactions energy: -1849.964 where: short stacking energy: -786.122 Base-Backbone interact. energy: -3.668 local terms energy: -818.395411 where: bonds (distance) C4'-P energy: -158.027 bonds (distance) P-C4' energy: -144.416 flat angles C4'-P-C4' energy: -179.232 flat angles P-C4'-P energy: -117.892 tors. eta vs tors. theta energy: -218.828 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2512.393734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.393734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.279338 (E_RNA) where: Base-Base interactions energy: -1747.860 where: short stacking energy: -715.274 Base-Backbone interact. energy: -4.178 local terms energy: -776.242048 where: bonds (distance) C4'-P energy: -149.731 bonds (distance) P-C4' energy: -148.092 flat angles C4'-P-C4' energy: -173.592 flat angles P-C4'-P energy: -107.234 tors. eta vs tors. theta energy: -197.592 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2467.646334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.646334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.969129 (E_RNA) where: Base-Base interactions energy: -1666.800 where: short stacking energy: -706.684 Base-Backbone interact. energy: -6.526 local terms energy: -796.643138 where: bonds (distance) C4'-P energy: -141.446 bonds (distance) P-C4' energy: -141.016 flat angles C4'-P-C4' energy: -177.219 flat angles P-C4'-P energy: -123.660 tors. eta vs tors. theta energy: -213.303 Dist. restrs. and SS energy: 2.323 (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: 28 Temperature: 1.050000 Total energy: -2319.097583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.097583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.083161 (E_RNA) where: Base-Base interactions energy: -1606.357 where: short stacking energy: -680.365 Base-Backbone interact. energy: -0.927 local terms energy: -720.799538 where: bonds (distance) C4'-P energy: -136.638 bonds (distance) P-C4' energy: -142.576 flat angles C4'-P-C4' energy: -161.543 flat angles P-C4'-P energy: -100.106 tors. eta vs tors. theta energy: -179.937 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2337.989405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.989405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.227574 (E_RNA) where: Base-Base interactions energy: -1587.615 where: short stacking energy: -686.668 Base-Backbone interact. energy: -2.555 local terms energy: -758.057233 where: bonds (distance) C4'-P energy: -123.171 bonds (distance) P-C4' energy: -145.207 flat angles C4'-P-C4' energy: -167.171 flat angles P-C4'-P energy: -115.530 tors. eta vs tors. theta energy: -206.978 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2181.243450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.243450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.200950 (E_RNA) where: Base-Base interactions energy: -1511.866 where: short stacking energy: -651.437 Base-Backbone interact. energy: -3.951 local terms energy: -669.384656 where: bonds (distance) C4'-P energy: -114.102 bonds (distance) P-C4' energy: -135.909 flat angles C4'-P-C4' energy: -147.812 flat angles P-C4'-P energy: -84.924 tors. eta vs tors. theta energy: -186.638 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2112.180475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.180475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.008108 (E_RNA) where: Base-Base interactions energy: -1454.122 where: short stacking energy: -586.655 Base-Backbone interact. energy: -5.199 local terms energy: -671.686900 where: bonds (distance) C4'-P energy: -119.342 bonds (distance) P-C4' energy: -141.295 flat angles C4'-P-C4' energy: -145.974 flat angles P-C4'-P energy: -91.837 tors. eta vs tors. theta energy: -173.239 Dist. restrs. and SS energy: 18.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2022.015936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.015936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.035688 (E_RNA) where: Base-Base interactions energy: -1398.491 where: short stacking energy: -585.085 Base-Backbone interact. energy: -1.986 local terms energy: -636.558576 where: bonds (distance) C4'-P energy: -139.057 bonds (distance) P-C4' energy: -120.339 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -86.672 tors. eta vs tors. theta energy: -159.037 Dist. restrs. and SS energy: 15.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1908.385724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.385724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.281274 (E_RNA) where: Base-Base interactions energy: -1351.967 where: short stacking energy: -534.094 Base-Backbone interact. energy: -1.539 local terms energy: -565.774934 where: bonds (distance) C4'-P energy: -120.348 bonds (distance) P-C4' energy: -104.740 flat angles C4'-P-C4' energy: -133.718 flat angles P-C4'-P energy: -83.183 tors. eta vs tors. theta energy: -123.786 Dist. restrs. and SS energy: 10.896 (S_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: 28 Temperature: 1.350000 Total energy: -1716.200674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.200674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.738783 (E_RNA) where: Base-Base interactions energy: -1202.482 where: short stacking energy: -475.833 Base-Backbone interact. energy: 10.763 local terms energy: -553.019389 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -114.983 flat angles C4'-P-C4' energy: -130.253 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -112.518 Dist. restrs. and SS energy: 28.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2677.828060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.828060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.764886 (E_RNA) where: Base-Base interactions energy: -1868.056 where: short stacking energy: -775.547 Base-Backbone interact. energy: -2.297 local terms energy: -810.412602 where: bonds (distance) C4'-P energy: -141.995 bonds (distance) P-C4' energy: -154.789 flat angles C4'-P-C4' energy: -165.461 flat angles P-C4'-P energy: -127.935 tors. eta vs tors. theta energy: -220.233 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2549.911790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.911790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.873152 (E_RNA) where: Base-Base interactions energy: -1789.228 where: short stacking energy: -744.464 Base-Backbone interact. energy: -4.038 local terms energy: -774.607237 where: bonds (distance) C4'-P energy: -141.593 bonds (distance) P-C4' energy: -149.853 flat angles C4'-P-C4' energy: -172.678 flat angles P-C4'-P energy: -109.006 tors. eta vs tors. theta energy: -201.477 Dist. restrs. and SS energy: 17.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2449.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.401097 (E_RNA) where: Base-Base interactions energy: -1688.434 where: short stacking energy: -724.404 Base-Backbone interact. energy: -1.091 local terms energy: -763.875494 where: bonds (distance) C4'-P energy: -139.378 bonds (distance) P-C4' energy: -153.272 flat angles C4'-P-C4' energy: -163.805 flat angles P-C4'-P energy: -95.402 tors. eta vs tors. theta energy: -212.019 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2380.143465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.143465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.350091 (E_RNA) where: Base-Base interactions energy: -1627.694 where: short stacking energy: -679.144 Base-Backbone interact. energy: -2.111 local terms energy: -755.545185 where: bonds (distance) C4'-P energy: -146.905 bonds (distance) P-C4' energy: -154.396 flat angles C4'-P-C4' energy: -158.267 flat angles P-C4'-P energy: -105.179 tors. eta vs tors. theta energy: -190.798 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2295.671838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.671838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.074332 (E_RNA) where: Base-Base interactions energy: -1606.058 where: short stacking energy: -673.950 Base-Backbone interact. energy: 0.284 local terms energy: -693.300102 where: bonds (distance) C4'-P energy: -121.954 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -159.947 flat angles P-C4'-P energy: -110.144 tors. eta vs tors. theta energy: -177.251 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2169.496156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.496156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.898216 (E_RNA) where: Base-Base interactions energy: -1532.561 where: short stacking energy: -638.132 Base-Backbone interact. energy: 2.521 local terms energy: -642.858617 where: bonds (distance) C4'-P energy: -115.472 bonds (distance) P-C4' energy: -124.096 flat angles C4'-P-C4' energy: -148.001 flat angles P-C4'-P energy: -83.888 tors. eta vs tors. theta energy: -171.400 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2063.985279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.985279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.087198 (E_RNA) where: Base-Base interactions energy: -1434.100 where: short stacking energy: -590.093 Base-Backbone interact. energy: -3.608 local terms energy: -649.379678 where: bonds (distance) C4'-P energy: -120.553 bonds (distance) P-C4' energy: -130.190 flat angles C4'-P-C4' energy: -150.839 flat angles P-C4'-P energy: -97.125 tors. eta vs tors. theta energy: -150.673 Dist. restrs. and SS energy: 23.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2052.148468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.148468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.946602 (E_RNA) where: Base-Base interactions energy: -1450.649 where: short stacking energy: -582.339 Base-Backbone interact. energy: 1.305 local terms energy: -610.602690 where: bonds (distance) C4'-P energy: -140.720 bonds (distance) P-C4' energy: -109.632 flat angles C4'-P-C4' energy: -131.401 flat angles P-C4'-P energy: -74.891 tors. eta vs tors. theta energy: -153.958 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1866.744522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.744522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.568982 (E_RNA) where: Base-Base interactions energy: -1319.794 where: short stacking energy: -545.574 Base-Backbone interact. energy: -4.106 local terms energy: -561.668684 where: bonds (distance) C4'-P energy: -115.652 bonds (distance) P-C4' energy: -109.843 flat angles C4'-P-C4' energy: -126.749 flat angles P-C4'-P energy: -72.244 tors. eta vs tors. theta energy: -137.180 Dist. restrs. and SS energy: 18.824 (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: 29 Temperature: 1.350000 Total energy: -1644.683906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.683906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.312153 (E_RNA) where: Base-Base interactions energy: -1161.225 where: short stacking energy: -461.864 Base-Backbone interact. energy: -1.954 local terms energy: -520.133841 where: bonds (distance) C4'-P energy: -107.756 bonds (distance) P-C4' energy: -118.220 flat angles C4'-P-C4' energy: -129.298 flat angles P-C4'-P energy: -69.851 tors. eta vs tors. theta energy: -95.009 Dist. restrs. and SS energy: 38.628 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2683.434400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.434400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.637195 (E_RNA) where: Base-Base interactions energy: -1863.836 where: short stacking energy: -783.465 Base-Backbone interact. energy: -2.172 local terms energy: -820.628491 where: bonds (distance) C4'-P energy: -145.750 bonds (distance) P-C4' energy: -163.629 flat angles C4'-P-C4' energy: -172.490 flat angles P-C4'-P energy: -123.345 tors. eta vs tors. theta energy: -215.414 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2533.595485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.595485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.381822 (E_RNA) where: Base-Base interactions energy: -1778.470 where: short stacking energy: -738.324 Base-Backbone interact. energy: -2.079 local terms energy: -768.832820 where: bonds (distance) C4'-P energy: -145.777 bonds (distance) P-C4' energy: -145.132 flat angles C4'-P-C4' energy: -166.168 flat angles P-C4'-P energy: -119.135 tors. eta vs tors. theta energy: -192.621 Dist. restrs. and SS energy: 15.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2463.600215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.600215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.310832 (E_RNA) where: Base-Base interactions energy: -1725.554 where: short stacking energy: -721.902 Base-Backbone interact. energy: -2.081 local terms energy: -743.675218 where: bonds (distance) C4'-P energy: -145.798 bonds (distance) P-C4' energy: -130.833 flat angles C4'-P-C4' energy: -162.869 flat angles P-C4'-P energy: -90.185 tors. eta vs tors. theta energy: -213.990 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2420.643796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.643796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.994924 (E_RNA) where: Base-Base interactions energy: -1689.145 where: short stacking energy: -729.245 Base-Backbone interact. energy: -2.225 local terms energy: -734.625282 where: bonds (distance) C4'-P energy: -129.223 bonds (distance) P-C4' energy: -144.870 flat angles C4'-P-C4' energy: -157.390 flat angles P-C4'-P energy: -101.962 tors. eta vs tors. theta energy: -201.179 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2301.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.169401 (E_RNA) where: Base-Base interactions energy: -1606.129 where: short stacking energy: -677.247 Base-Backbone interact. energy: 0.994 local terms energy: -698.034554 where: bonds (distance) C4'-P energy: -118.805 bonds (distance) P-C4' energy: -143.967 flat angles C4'-P-C4' energy: -146.835 flat angles P-C4'-P energy: -94.089 tors. eta vs tors. theta energy: -194.338 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2182.285160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.285160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.228301 (E_RNA) where: Base-Base interactions energy: -1508.199 where: short stacking energy: -634.845 Base-Backbone interact. energy: -2.710 local terms energy: -682.319926 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -137.037 flat angles C4'-P-C4' energy: -144.238 flat angles P-C4'-P energy: -95.157 tors. eta vs tors. theta energy: -184.429 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2081.253658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.253658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.156827 (E_RNA) where: Base-Base interactions energy: -1411.552 where: short stacking energy: -589.667 Base-Backbone interact. energy: -3.650 local terms energy: -680.955146 where: bonds (distance) C4'-P energy: -121.917 bonds (distance) P-C4' energy: -151.690 flat angles C4'-P-C4' energy: -144.192 flat angles P-C4'-P energy: -103.386 tors. eta vs tors. theta energy: -159.770 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2133.211925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.211925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.056381 (E_RNA) where: Base-Base interactions energy: -1524.602 where: short stacking energy: -619.977 Base-Backbone interact. energy: 1.391 local terms energy: -620.845225 where: bonds (distance) C4'-P energy: -129.689 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -127.017 flat angles P-C4'-P energy: -81.575 tors. eta vs tors. theta energy: -164.452 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1861.071372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.135209 (E_RNA) where: Base-Base interactions energy: -1322.903 where: short stacking energy: -536.076 Base-Backbone interact. energy: -2.231 local terms energy: -559.000854 where: bonds (distance) C4'-P energy: -129.697 bonds (distance) P-C4' energy: -114.255 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -124.645 Dist. restrs. and SS energy: 23.064 (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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1711.401361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.401361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.618802 (E_RNA) where: Base-Base interactions energy: -1202.664 where: short stacking energy: -492.831 Base-Backbone interact. energy: 0.722 local terms energy: -538.677262 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -117.339 flat angles C4'-P-C4' energy: -121.088 flat angles P-C4'-P energy: -79.223 tors. eta vs tors. theta energy: -113.149 Dist. restrs. and SS energy: 29.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2663.794676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.794676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.250338 (E_RNA) where: Base-Base interactions energy: -1843.218 where: short stacking energy: -774.604 Base-Backbone interact. energy: -4.399 local terms energy: -823.633065 where: bonds (distance) C4'-P energy: -152.096 bonds (distance) P-C4' energy: -146.233 flat angles C4'-P-C4' energy: -167.879 flat angles P-C4'-P energy: -125.338 tors. eta vs tors. theta energy: -232.088 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2503.353860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.353860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.699635 (E_RNA) where: Base-Base interactions energy: -1772.952 where: short stacking energy: -734.919 Base-Backbone interact. energy: 0.771 local terms energy: -750.518397 where: bonds (distance) C4'-P energy: -139.995 bonds (distance) P-C4' energy: -134.079 flat angles C4'-P-C4' energy: -164.907 flat angles P-C4'-P energy: -104.419 tors. eta vs tors. theta energy: -207.118 Dist. restrs. and SS energy: 19.346 (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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2477.618336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.618336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.737222 (E_RNA) where: Base-Base interactions energy: -1694.359 where: short stacking energy: -728.505 Base-Backbone interact. energy: -0.225 local terms energy: -785.153349 where: bonds (distance) C4'-P energy: -157.423 bonds (distance) P-C4' energy: -147.467 flat angles C4'-P-C4' energy: -160.029 flat angles P-C4'-P energy: -114.991 tors. eta vs tors. theta energy: -205.243 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2391.435783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.435783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.596686 (E_RNA) where: Base-Base interactions energy: -1645.733 where: short stacking energy: -689.567 Base-Backbone interact. energy: -1.465 local terms energy: -748.398173 where: bonds (distance) C4'-P energy: -144.499 bonds (distance) P-C4' energy: -143.989 flat angles C4'-P-C4' energy: -161.564 flat angles P-C4'-P energy: -102.302 tors. eta vs tors. theta energy: -196.044 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: 31 Temperature: 1.100000 Total energy: -2318.427542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.427542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.434246 (E_RNA) where: Base-Base interactions energy: -1604.938 where: short stacking energy: -664.936 Base-Backbone interact. energy: -3.884 local terms energy: -711.612981 where: bonds (distance) C4'-P energy: -133.970 bonds (distance) P-C4' energy: -132.146 flat angles C4'-P-C4' energy: -151.945 flat angles P-C4'-P energy: -102.039 tors. eta vs tors. theta energy: -191.513 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2229.852737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.852737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.718553 (E_RNA) where: Base-Base interactions energy: -1545.267 where: short stacking energy: -658.016 Base-Backbone interact. energy: -2.436 local terms energy: -694.015293 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -148.122 flat angles C4'-P-C4' energy: -148.806 flat angles P-C4'-P energy: -81.468 tors. eta vs tors. theta energy: -194.484 Dist. restrs. and SS energy: 11.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2117.347714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.347714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.150133 (E_RNA) where: Base-Base interactions energy: -1484.529 where: short stacking energy: -585.777 Base-Backbone interact. energy: 0.186 local terms energy: -649.807170 where: bonds (distance) C4'-P energy: -127.034 bonds (distance) P-C4' energy: -119.842 flat angles C4'-P-C4' energy: -149.178 flat angles P-C4'-P energy: -87.206 tors. eta vs tors. theta energy: -166.548 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2132.044873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.044873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.588256 (E_RNA) where: Base-Base interactions energy: -1473.826 where: short stacking energy: -583.946 Base-Backbone interact. energy: -1.709 local terms energy: -666.053399 where: bonds (distance) C4'-P energy: -124.227 bonds (distance) P-C4' energy: -138.205 flat angles C4'-P-C4' energy: -147.814 flat angles P-C4'-P energy: -87.609 tors. eta vs tors. theta energy: -168.198 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1871.716513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.716513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.343384 (E_RNA) where: Base-Base interactions energy: -1288.173 where: short stacking energy: -504.761 Base-Backbone interact. energy: -2.705 local terms energy: -607.465667 where: bonds (distance) C4'-P energy: -123.137 bonds (distance) P-C4' energy: -110.135 flat angles C4'-P-C4' energy: -142.090 flat angles P-C4'-P energy: -84.785 tors. eta vs tors. theta energy: -147.319 Dist. restrs. and SS energy: 26.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1766.038917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.038917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.072766 (E_RNA) where: Base-Base interactions energy: -1239.455 where: short stacking energy: -484.987 Base-Backbone interact. energy: -2.307 local terms energy: -539.310836 where: bonds (distance) C4'-P energy: -110.760 bonds (distance) P-C4' energy: -104.951 flat angles C4'-P-C4' energy: -123.838 flat angles P-C4'-P energy: -82.714 tors. eta vs tors. theta energy: -117.048 Dist. restrs. and SS energy: 15.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2688.609370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.609370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.681751 (E_RNA) where: Base-Base interactions energy: -1855.440 where: short stacking energy: -794.363 Base-Backbone interact. energy: -3.862 local terms energy: -838.380142 where: bonds (distance) C4'-P energy: -140.112 bonds (distance) P-C4' energy: -160.437 flat angles C4'-P-C4' energy: -179.616 flat angles P-C4'-P energy: -125.136 tors. eta vs tors. theta energy: -233.079 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2543.205309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.205309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.477113 (E_RNA) where: Base-Base interactions energy: -1780.588 where: short stacking energy: -769.209 Base-Backbone interact. energy: -1.348 local terms energy: -781.541018 where: bonds (distance) C4'-P energy: -141.778 bonds (distance) P-C4' energy: -152.747 flat angles C4'-P-C4' energy: -162.315 flat angles P-C4'-P energy: -108.214 tors. eta vs tors. theta energy: -216.486 Dist. restrs. and SS energy: 20.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2544.380346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.380346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.115336 (E_RNA) where: Base-Base interactions energy: -1755.166 where: short stacking energy: -774.461 Base-Backbone interact. energy: -2.920 local terms energy: -792.029316 where: bonds (distance) C4'-P energy: -141.584 bonds (distance) P-C4' energy: -144.347 flat angles C4'-P-C4' energy: -183.073 flat angles P-C4'-P energy: -106.209 tors. eta vs tors. theta energy: -216.816 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2410.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.140431 (E_RNA) where: Base-Base interactions energy: -1680.866 where: short stacking energy: -698.292 Base-Backbone interact. energy: -4.751 local terms energy: -729.523666 where: bonds (distance) C4'-P energy: -128.420 bonds (distance) P-C4' energy: -140.597 flat angles C4'-P-C4' energy: -163.916 flat angles P-C4'-P energy: -99.059 tors. eta vs tors. theta energy: -197.532 Dist. restrs. and SS energy: 5.012 (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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2355.283660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.283660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.145488 (E_RNA) where: Base-Base interactions energy: -1674.928 where: short stacking energy: -698.092 Base-Backbone interact. energy: -0.984 local terms energy: -683.233707 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -124.981 flat angles C4'-P-C4' energy: -161.392 flat angles P-C4'-P energy: -90.867 tors. eta vs tors. theta energy: -184.306 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2254.306187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.306187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.307770 (E_RNA) where: Base-Base interactions energy: -1573.329 where: short stacking energy: -672.614 Base-Backbone interact. energy: -1.670 local terms energy: -691.308232 where: bonds (distance) C4'-P energy: -136.674 bonds (distance) P-C4' energy: -133.256 flat angles C4'-P-C4' energy: -137.447 flat angles P-C4'-P energy: -93.584 tors. eta vs tors. theta energy: -190.347 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2157.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.142297 (E_RNA) where: Base-Base interactions energy: -1532.232 where: short stacking energy: -617.811 Base-Backbone interact. energy: -0.744 local terms energy: -635.165885 where: bonds (distance) C4'-P energy: -125.794 bonds (distance) P-C4' energy: -121.060 flat angles C4'-P-C4' energy: -134.116 flat angles P-C4'-P energy: -81.027 tors. eta vs tors. theta energy: -173.168 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2122.704834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.704834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.106433 (E_RNA) where: Base-Base interactions energy: -1487.864 where: short stacking energy: -598.545 Base-Backbone interact. energy: -3.660 local terms energy: -646.582839 where: bonds (distance) C4'-P energy: -113.653 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -136.167 flat angles P-C4'-P energy: -74.921 tors. eta vs tors. theta energy: -181.325 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1845.762212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.762212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.564783 (E_RNA) where: Base-Base interactions energy: -1276.413 where: short stacking energy: -512.519 Base-Backbone interact. energy: 1.933 local terms energy: -593.085425 where: bonds (distance) C4'-P energy: -104.052 bonds (distance) P-C4' energy: -129.342 flat angles C4'-P-C4' energy: -142.249 flat angles P-C4'-P energy: -76.723 tors. eta vs tors. theta energy: -140.719 Dist. restrs. and SS energy: 21.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1767.572399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.572399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.711461 (E_RNA) where: Base-Base interactions energy: -1250.145 where: short stacking energy: -488.858 Base-Backbone interact. energy: 1.380 local terms energy: -545.946168 where: bonds (distance) C4'-P energy: -114.716 bonds (distance) P-C4' energy: -111.321 flat angles C4'-P-C4' energy: -120.908 flat angles P-C4'-P energy: -79.081 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: 27.139 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2664.350713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.350713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.075672 (E_RNA) where: Base-Base interactions energy: -1852.594 where: short stacking energy: -769.177 Base-Backbone interact. energy: -5.090 local terms energy: -819.391030 where: bonds (distance) C4'-P energy: -150.590 bonds (distance) P-C4' energy: -149.793 flat angles C4'-P-C4' energy: -161.288 flat angles P-C4'-P energy: -128.563 tors. eta vs tors. theta energy: -229.157 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2605.183948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.183948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.007677 (E_RNA) where: Base-Base interactions energy: -1788.535 where: short stacking energy: -791.063 Base-Backbone interact. energy: -0.608 local terms energy: -818.865091 where: bonds (distance) C4'-P energy: -158.737 bonds (distance) P-C4' energy: -150.922 flat angles C4'-P-C4' energy: -173.299 flat angles P-C4'-P energy: -97.654 tors. eta vs tors. theta energy: -238.253 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2445.013787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.013787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.430221 (E_RNA) where: Base-Base interactions energy: -1695.420 where: short stacking energy: -723.705 Base-Backbone interact. energy: -2.656 local terms energy: -763.354066 where: bonds (distance) C4'-P energy: -142.089 bonds (distance) P-C4' energy: -141.549 flat angles C4'-P-C4' energy: -162.814 flat angles P-C4'-P energy: -120.065 tors. eta vs tors. theta energy: -196.838 Dist. restrs. and SS energy: 16.416 (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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2385.154870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.154870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.522140 (E_RNA) where: Base-Base interactions energy: -1632.913 where: short stacking energy: -699.723 Base-Backbone interact. energy: -3.982 local terms energy: -750.626925 where: bonds (distance) C4'-P energy: -149.937 bonds (distance) P-C4' energy: -137.215 flat angles C4'-P-C4' energy: -157.184 flat angles P-C4'-P energy: -109.214 tors. eta vs tors. theta energy: -197.077 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2343.570544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.570544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.333179 (E_RNA) where: Base-Base interactions energy: -1606.480 where: short stacking energy: -669.442 Base-Backbone interact. energy: 0.598 local terms energy: -749.450890 where: bonds (distance) C4'-P energy: -131.618 bonds (distance) P-C4' energy: -134.723 flat angles C4'-P-C4' energy: -176.433 flat angles P-C4'-P energy: -112.234 tors. eta vs tors. theta energy: -194.444 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2212.855791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.855791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.671929 (E_RNA) where: Base-Base interactions energy: -1525.116 where: short stacking energy: -632.330 Base-Backbone interact. energy: -2.482 local terms energy: -695.073829 where: bonds (distance) C4'-P energy: -119.866 bonds (distance) P-C4' energy: -153.024 flat angles C4'-P-C4' energy: -152.299 flat angles P-C4'-P energy: -90.369 tors. eta vs tors. theta energy: -179.517 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2147.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.160749 (E_RNA) where: Base-Base interactions energy: -1505.332 where: short stacking energy: -616.301 Base-Backbone interact. energy: -2.054 local terms energy: -645.774830 where: bonds (distance) C4'-P energy: -110.648 bonds (distance) P-C4' energy: -127.922 flat angles C4'-P-C4' energy: -136.371 flat angles P-C4'-P energy: -101.942 tors. eta vs tors. theta energy: -168.892 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2140.080638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.553345 (E_RNA) where: Base-Base interactions energy: -1505.691 where: short stacking energy: -610.568 Base-Backbone interact. energy: -2.626 local terms energy: -649.236434 where: bonds (distance) C4'-P energy: -123.896 bonds (distance) P-C4' energy: -126.559 flat angles C4'-P-C4' energy: -140.047 flat angles P-C4'-P energy: -88.836 tors. eta vs tors. theta energy: -169.899 Dist. restrs. and SS energy: 17.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1821.037916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.892710 (E_RNA) where: Base-Base interactions energy: -1297.513 where: short stacking energy: -520.656 Base-Backbone interact. energy: -3.292 local terms energy: -535.086955 where: bonds (distance) C4'-P energy: -89.399 bonds (distance) P-C4' energy: -104.704 flat angles C4'-P-C4' energy: -144.133 flat angles P-C4'-P energy: -81.486 tors. eta vs tors. theta energy: -115.366 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1731.892919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.892919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.481404 (E_RNA) where: Base-Base interactions energy: -1194.653 where: short stacking energy: -476.870 Base-Backbone interact. energy: 2.483 local terms energy: -568.311050 where: bonds (distance) C4'-P energy: -124.552 bonds (distance) P-C4' energy: -121.580 flat angles C4'-P-C4' energy: -127.565 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -122.015 Dist. restrs. and SS energy: 28.588 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2659.259729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.259729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.948756 (E_RNA) where: Base-Base interactions energy: -1856.656 where: short stacking energy: -788.630 Base-Backbone interact. energy: -4.644 local terms energy: -807.648665 where: bonds (distance) C4'-P energy: -144.181 bonds (distance) P-C4' energy: -153.802 flat angles C4'-P-C4' energy: -187.325 flat angles P-C4'-P energy: -100.069 tors. eta vs tors. theta energy: -222.270 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2585.767156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.767156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.915580 (E_RNA) where: Base-Base interactions energy: -1794.491 where: short stacking energy: -749.304 Base-Backbone interact. energy: -5.520 local terms energy: -787.904268 where: bonds (distance) C4'-P energy: -150.184 bonds (distance) P-C4' energy: -135.502 flat angles C4'-P-C4' energy: -148.135 flat angles P-C4'-P energy: -127.463 tors. eta vs tors. theta energy: -226.620 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2377.492460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.492460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.905442 (E_RNA) where: Base-Base interactions energy: -1659.245 where: short stacking energy: -675.241 Base-Backbone interact. energy: -1.543 local terms energy: -721.117046 where: bonds (distance) C4'-P energy: -143.727 bonds (distance) P-C4' energy: -143.199 flat angles C4'-P-C4' energy: -146.138 flat angles P-C4'-P energy: -94.204 tors. eta vs tors. theta energy: -193.848 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2348.765735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.765735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.111584 (E_RNA) where: Base-Base interactions energy: -1634.935 where: short stacking energy: -682.465 Base-Backbone interact. energy: 4.056 local terms energy: -736.232735 where: bonds (distance) C4'-P energy: -140.818 bonds (distance) P-C4' energy: -143.541 flat angles C4'-P-C4' energy: -159.918 flat angles P-C4'-P energy: -105.154 tors. eta vs tors. theta energy: -186.802 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2388.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.707659 (E_RNA) where: Base-Base interactions energy: -1661.785 where: short stacking energy: -711.472 Base-Backbone interact. energy: -4.406 local terms energy: -728.516886 where: bonds (distance) C4'-P energy: -119.966 bonds (distance) P-C4' energy: -138.358 flat angles C4'-P-C4' energy: -166.971 flat angles P-C4'-P energy: -94.904 tors. eta vs tors. theta energy: -208.318 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2195.968740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.968740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.309641 (E_RNA) where: Base-Base interactions energy: -1512.237 where: short stacking energy: -628.169 Base-Backbone interact. energy: -4.068 local terms energy: -687.004397 where: bonds (distance) C4'-P energy: -125.168 bonds (distance) P-C4' energy: -134.459 flat angles C4'-P-C4' energy: -160.693 flat angles P-C4'-P energy: -99.090 tors. eta vs tors. theta energy: -167.595 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2119.385919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.385919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.327583 (E_RNA) where: Base-Base interactions energy: -1499.198 where: short stacking energy: -604.421 Base-Backbone interact. energy: -3.854 local terms energy: -627.275659 where: bonds (distance) C4'-P energy: -123.606 bonds (distance) P-C4' energy: -106.760 flat angles C4'-P-C4' energy: -135.507 flat angles P-C4'-P energy: -93.231 tors. eta vs tors. theta energy: -168.171 Dist. restrs. and SS energy: 10.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2124.557478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.557478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.542542 (E_RNA) where: Base-Base interactions energy: -1503.718 where: short stacking energy: -624.080 Base-Backbone interact. energy: -1.500 local terms energy: -634.324336 where: bonds (distance) C4'-P energy: -108.321 bonds (distance) P-C4' energy: -125.560 flat angles C4'-P-C4' energy: -151.329 flat angles P-C4'-P energy: -66.306 tors. eta vs tors. theta energy: -182.808 Dist. restrs. and SS energy: 14.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1902.047799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.047799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.284893 (E_RNA) where: Base-Base interactions energy: -1326.093 where: short stacking energy: -524.184 Base-Backbone interact. energy: -1.962 local terms energy: -595.229748 where: bonds (distance) C4'-P energy: -115.576 bonds (distance) P-C4' energy: -125.843 flat angles C4'-P-C4' energy: -134.469 flat angles P-C4'-P energy: -78.250 tors. eta vs tors. theta energy: -141.091 Dist. restrs. and SS energy: 21.237 (S_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: 34 Temperature: 1.350000 Total energy: -1771.893028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.401355 (E_RNA) where: Base-Base interactions energy: -1212.290 where: short stacking energy: -475.729 Base-Backbone interact. energy: -2.870 local terms energy: -575.240620 where: bonds (distance) C4'-P energy: -116.658 bonds (distance) P-C4' energy: -122.518 flat angles C4'-P-C4' energy: -131.481 flat angles P-C4'-P energy: -76.063 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 18.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2666.187329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.187329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.028183 (E_RNA) where: Base-Base interactions energy: -1840.756 where: short stacking energy: -786.976 Base-Backbone interact. energy: -5.703 local terms energy: -829.568608 where: bonds (distance) C4'-P energy: -153.147 bonds (distance) P-C4' energy: -162.643 flat angles C4'-P-C4' energy: -170.413 flat angles P-C4'-P energy: -111.520 tors. eta vs tors. theta energy: -231.846 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2611.576257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.576257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.429453 (E_RNA) where: Base-Base interactions energy: -1813.491 where: short stacking energy: -780.619 Base-Backbone interact. energy: -6.156 local terms energy: -795.782691 where: bonds (distance) C4'-P energy: -146.232 bonds (distance) P-C4' energy: -148.330 flat angles C4'-P-C4' energy: -164.336 flat angles P-C4'-P energy: -108.300 tors. eta vs tors. theta energy: -228.585 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2427.273707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.273707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.019440 (E_RNA) where: Base-Base interactions energy: -1670.093 where: short stacking energy: -701.397 Base-Backbone interact. energy: -2.524 local terms energy: -759.402350 where: bonds (distance) C4'-P energy: -149.043 bonds (distance) P-C4' energy: -148.234 flat angles C4'-P-C4' energy: -160.861 flat angles P-C4'-P energy: -95.617 tors. eta vs tors. theta energy: -205.647 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2367.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.170139 (E_RNA) where: Base-Base interactions energy: -1656.169 where: short stacking energy: -694.447 Base-Backbone interact. energy: -0.024 local terms energy: -727.977314 where: bonds (distance) C4'-P energy: -133.886 bonds (distance) P-C4' energy: -145.648 flat angles C4'-P-C4' energy: -164.987 flat angles P-C4'-P energy: -102.507 tors. eta vs tors. theta energy: -180.949 Dist. restrs. and SS energy: 16.359 (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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2339.766559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.766559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.721987 (E_RNA) where: Base-Base interactions energy: -1619.168 where: short stacking energy: -667.485 Base-Backbone interact. energy: -1.640 local terms energy: -725.913843 where: bonds (distance) C4'-P energy: -134.959 bonds (distance) P-C4' energy: -128.589 flat angles C4'-P-C4' energy: -147.890 flat angles P-C4'-P energy: -107.513 tors. eta vs tors. theta energy: -206.963 Dist. restrs. and SS energy: 6.955 (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: 35 Temperature: 1.150000 Total energy: -2185.593381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.593381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.834573 (E_RNA) where: Base-Base interactions energy: -1533.812 where: short stacking energy: -609.604 Base-Backbone interact. energy: -2.349 local terms energy: -654.673007 where: bonds (distance) C4'-P energy: -105.355 bonds (distance) P-C4' energy: -144.971 flat angles C4'-P-C4' energy: -157.903 flat angles P-C4'-P energy: -74.932 tors. eta vs tors. theta energy: -171.512 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2132.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.219702 (E_RNA) where: Base-Base interactions energy: -1514.632 where: short stacking energy: -600.073 Base-Backbone interact. energy: -1.939 local terms energy: -621.648703 where: bonds (distance) C4'-P energy: -131.492 bonds (distance) P-C4' energy: -112.575 flat angles C4'-P-C4' energy: -130.209 flat angles P-C4'-P energy: -92.267 tors. eta vs tors. theta energy: -155.106 Dist. restrs. and SS energy: 5.381 (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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2122.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.273591 (E_RNA) where: Base-Base interactions energy: -1474.231 where: short stacking energy: -607.683 Base-Backbone interact. energy: -0.152 local terms energy: -660.890707 where: bonds (distance) C4'-P energy: -146.084 bonds (distance) P-C4' energy: -126.117 flat angles C4'-P-C4' energy: -140.071 flat angles P-C4'-P energy: -80.984 tors. eta vs tors. theta energy: -167.634 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1913.493434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.493434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.167968 (E_RNA) where: Base-Base interactions energy: -1324.973 where: short stacking energy: -532.674 Base-Backbone interact. energy: 1.936 local terms energy: -606.130397 where: bonds (distance) C4'-P energy: -124.186 bonds (distance) P-C4' energy: -126.895 flat angles C4'-P-C4' energy: -140.296 flat angles P-C4'-P energy: -80.885 tors. eta vs tors. theta energy: -133.868 Dist. restrs. and SS energy: 15.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1816.721809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.721809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.767333 (E_RNA) where: Base-Base interactions energy: -1275.912 where: short stacking energy: -498.831 Base-Backbone interact. energy: 1.206 local terms energy: -562.061711 where: bonds (distance) C4'-P energy: -143.322 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -98.845 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -125.621 Dist. restrs. and SS energy: 20.046 (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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2672.250234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.250234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.844660 (E_RNA) where: Base-Base interactions energy: -1891.181 where: short stacking energy: -799.243 Base-Backbone interact. energy: -4.456 local terms energy: -785.207778 where: bonds (distance) C4'-P energy: -140.338 bonds (distance) P-C4' energy: -151.119 flat angles C4'-P-C4' energy: -158.501 flat angles P-C4'-P energy: -114.214 tors. eta vs tors. theta energy: -221.036 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2560.368021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.368021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.037665 (E_RNA) where: Base-Base interactions energy: -1737.807 where: short stacking energy: -745.415 Base-Backbone interact. energy: -1.764 local terms energy: -822.466157 where: bonds (distance) C4'-P energy: -156.957 bonds (distance) P-C4' energy: -139.953 flat angles C4'-P-C4' energy: -175.018 flat angles P-C4'-P energy: -125.255 tors. eta vs tors. theta energy: -225.283 Dist. restrs. and SS energy: 1.670 (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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2404.982691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.982691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.308941 (E_RNA) where: Base-Base interactions energy: -1668.024 where: short stacking energy: -694.248 Base-Backbone interact. energy: 2.392 local terms energy: -753.677793 where: bonds (distance) C4'-P energy: -143.620 bonds (distance) P-C4' energy: -159.419 flat angles C4'-P-C4' energy: -172.320 flat angles P-C4'-P energy: -84.460 tors. eta vs tors. theta energy: -193.858 Dist. restrs. and SS energy: 14.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2398.384760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.384760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.170711 (E_RNA) where: Base-Base interactions energy: -1655.170 where: short stacking energy: -702.416 Base-Backbone interact. energy: -1.578 local terms energy: -744.422714 where: bonds (distance) C4'-P energy: -143.334 bonds (distance) P-C4' energy: -146.191 flat angles C4'-P-C4' energy: -153.782 flat angles P-C4'-P energy: -110.081 tors. eta vs tors. theta energy: -191.035 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2341.100049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.100049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.926984 (E_RNA) where: Base-Base interactions energy: -1641.321 where: short stacking energy: -714.869 Base-Backbone interact. energy: -1.738 local terms energy: -704.867297 where: bonds (distance) C4'-P energy: -130.104 bonds (distance) P-C4' energy: -126.963 flat angles C4'-P-C4' energy: -156.264 flat angles P-C4'-P energy: -89.920 tors. eta vs tors. theta energy: -201.617 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2146.241033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.241033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.824396 (E_RNA) where: Base-Base interactions energy: -1510.916 where: short stacking energy: -623.926 Base-Backbone interact. energy: 0.410 local terms energy: -646.318105 where: bonds (distance) C4'-P energy: -144.628 bonds (distance) P-C4' energy: -114.709 flat angles C4'-P-C4' energy: -141.489 flat angles P-C4'-P energy: -91.326 tors. eta vs tors. theta energy: -154.166 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2192.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.594032 (E_RNA) where: Base-Base interactions energy: -1565.912 where: short stacking energy: -628.246 Base-Backbone interact. energy: -2.381 local terms energy: -632.300725 where: bonds (distance) C4'-P energy: -127.358 bonds (distance) P-C4' energy: -99.051 flat angles C4'-P-C4' energy: -144.335 flat angles P-C4'-P energy: -92.904 tors. eta vs tors. theta energy: -168.653 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2106.558569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.558569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.554892 (E_RNA) where: Base-Base interactions energy: -1495.275 where: short stacking energy: -611.276 Base-Backbone interact. energy: -3.601 local terms energy: -626.678588 where: bonds (distance) C4'-P energy: -133.547 bonds (distance) P-C4' energy: -129.614 flat angles C4'-P-C4' energy: -126.267 flat angles P-C4'-P energy: -69.738 tors. eta vs tors. theta energy: -167.513 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2022.896609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.896609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.011899 (E_RNA) where: Base-Base interactions energy: -1434.666 where: short stacking energy: -587.204 Base-Backbone interact. energy: -1.832 local terms energy: -598.513176 where: bonds (distance) C4'-P energy: -108.760 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -130.056 flat angles P-C4'-P energy: -84.456 tors. eta vs tors. theta energy: -146.431 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1789.927046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.927046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.901820 (E_RNA) where: Base-Base interactions energy: -1252.924 where: short stacking energy: -501.766 Base-Backbone interact. energy: -5.066 local terms energy: -549.911635 where: bonds (distance) C4'-P energy: -131.182 bonds (distance) P-C4' energy: -94.896 flat angles C4'-P-C4' energy: -143.655 flat angles P-C4'-P energy: -66.297 tors. eta vs tors. theta energy: -113.882 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2682.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.086620 (E_RNA) where: Base-Base interactions energy: -1863.715 where: short stacking energy: -793.429 Base-Backbone interact. energy: -4.506 local terms energy: -822.865533 where: bonds (distance) C4'-P energy: -154.126 bonds (distance) P-C4' energy: -142.957 flat angles C4'-P-C4' energy: -170.157 flat angles P-C4'-P energy: -119.998 tors. eta vs tors. theta energy: -235.627 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2573.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.752443 (E_RNA) where: Base-Base interactions energy: -1792.534 where: short stacking energy: -760.391 Base-Backbone interact. energy: -2.810 local terms energy: -783.407857 where: bonds (distance) C4'-P energy: -144.540 bonds (distance) P-C4' energy: -133.577 flat angles C4'-P-C4' energy: -173.142 flat angles P-C4'-P energy: -119.407 tors. eta vs tors. theta energy: -212.742 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2435.122481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.122481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.786130 (E_RNA) where: Base-Base interactions energy: -1690.792 where: short stacking energy: -726.296 Base-Backbone interact. energy: 0.634 local terms energy: -757.629007 where: bonds (distance) C4'-P energy: -143.934 bonds (distance) P-C4' energy: -140.388 flat angles C4'-P-C4' energy: -164.004 flat angles P-C4'-P energy: -106.857 tors. eta vs tors. theta energy: -202.445 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2463.880592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.880592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.447221 (E_RNA) where: Base-Base interactions energy: -1708.687 where: short stacking energy: -728.207 Base-Backbone interact. energy: -2.128 local terms energy: -754.632449 where: bonds (distance) C4'-P energy: -136.104 bonds (distance) P-C4' energy: -140.693 flat angles C4'-P-C4' energy: -168.236 flat angles P-C4'-P energy: -98.988 tors. eta vs tors. theta energy: -210.611 Dist. restrs. and SS energy: 1.567 (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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2319.035741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.035741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.532751 (E_RNA) where: Base-Base interactions energy: -1580.649 where: short stacking energy: -675.821 Base-Backbone interact. energy: -4.332 local terms energy: -742.552019 where: bonds (distance) C4'-P energy: -158.055 bonds (distance) P-C4' energy: -136.357 flat angles C4'-P-C4' energy: -150.338 flat angles P-C4'-P energy: -107.714 tors. eta vs tors. theta energy: -190.088 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2195.522826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.522826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.572703 (E_RNA) where: Base-Base interactions energy: -1518.217 where: short stacking energy: -626.623 Base-Backbone interact. energy: -3.455 local terms energy: -683.900116 where: bonds (distance) C4'-P energy: -121.720 bonds (distance) P-C4' energy: -149.279 flat angles C4'-P-C4' energy: -158.596 flat angles P-C4'-P energy: -81.793 tors. eta vs tors. theta energy: -172.511 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2238.822764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.822764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.447728 (E_RNA) where: Base-Base interactions energy: -1563.914 where: short stacking energy: -644.171 Base-Backbone interact. energy: -2.683 local terms energy: -676.850484 where: bonds (distance) C4'-P energy: -124.513 bonds (distance) P-C4' energy: -128.189 flat angles C4'-P-C4' energy: -154.988 flat angles P-C4'-P energy: -91.844 tors. eta vs tors. theta energy: -177.315 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2129.562598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.562598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.793503 (E_RNA) where: Base-Base interactions energy: -1489.361 where: short stacking energy: -606.062 Base-Backbone interact. energy: -3.524 local terms energy: -645.908372 where: bonds (distance) C4'-P energy: -127.653 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -133.222 flat angles P-C4'-P energy: -93.772 tors. eta vs tors. theta energy: -155.852 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1988.560557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.560557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.710969 (E_RNA) where: Base-Base interactions energy: -1422.185 where: short stacking energy: -560.847 Base-Backbone interact. energy: -1.376 local terms energy: -581.149849 where: bonds (distance) C4'-P energy: -98.285 bonds (distance) P-C4' energy: -138.873 flat angles C4'-P-C4' energy: -122.860 flat angles P-C4'-P energy: -71.169 tors. eta vs tors. theta energy: -149.962 Dist. restrs. and SS energy: 16.150 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1844.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.264200 (E_RNA) where: Base-Base interactions energy: -1290.513 where: short stacking energy: -512.244 Base-Backbone interact. energy: 4.556 local terms energy: -578.306993 where: bonds (distance) C4'-P energy: -97.119 bonds (distance) P-C4' energy: -124.932 flat angles C4'-P-C4' energy: -130.587 flat angles P-C4'-P energy: -85.768 tors. eta vs tors. theta energy: -139.901 Dist. restrs. and SS energy: 19.375 (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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2686.434626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.434626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.233662 (E_RNA) where: Base-Base interactions energy: -1877.293 where: short stacking energy: -795.162 Base-Backbone interact. energy: -5.253 local terms energy: -808.688038 where: bonds (distance) C4'-P energy: -146.951 bonds (distance) P-C4' energy: -150.998 flat angles C4'-P-C4' energy: -163.201 flat angles P-C4'-P energy: -119.361 tors. eta vs tors. theta energy: -228.177 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2610.417641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.954619 (E_RNA) where: Base-Base interactions energy: -1785.875 where: short stacking energy: -783.716 Base-Backbone interact. energy: -1.514 local terms energy: -825.565735 where: bonds (distance) C4'-P energy: -154.597 bonds (distance) P-C4' energy: -146.298 flat angles C4'-P-C4' energy: -176.618 flat angles P-C4'-P energy: -112.879 tors. eta vs tors. theta energy: -235.173 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2479.438227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.438227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.945284 (E_RNA) where: Base-Base interactions energy: -1696.651 where: short stacking energy: -711.405 Base-Backbone interact. energy: -0.734 local terms energy: -796.561036 where: bonds (distance) C4'-P energy: -151.900 bonds (distance) P-C4' energy: -150.597 flat angles C4'-P-C4' energy: -166.954 flat angles P-C4'-P energy: -112.370 tors. eta vs tors. theta energy: -214.739 Dist. restrs. and SS energy: 14.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2452.282865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.282865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.711251 (E_RNA) where: Base-Base interactions energy: -1704.759 where: short stacking energy: -728.179 Base-Backbone interact. energy: -1.657 local terms energy: -749.295544 where: bonds (distance) C4'-P energy: -122.160 bonds (distance) P-C4' energy: -143.860 flat angles C4'-P-C4' energy: -151.559 flat angles P-C4'-P energy: -115.576 tors. eta vs tors. theta energy: -216.141 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2299.295512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.295512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.696724 (E_RNA) where: Base-Base interactions energy: -1622.509 where: short stacking energy: -674.856 Base-Backbone interact. energy: -1.679 local terms energy: -680.508825 where: bonds (distance) C4'-P energy: -122.032 bonds (distance) P-C4' energy: -137.778 flat angles C4'-P-C4' energy: -153.147 flat angles P-C4'-P energy: -82.784 tors. eta vs tors. theta energy: -184.768 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2221.139883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.139883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.731320 (E_RNA) where: Base-Base interactions energy: -1544.630 where: short stacking energy: -647.916 Base-Backbone interact. energy: -0.992 local terms energy: -681.109629 where: bonds (distance) C4'-P energy: -117.004 bonds (distance) P-C4' energy: -141.223 flat angles C4'-P-C4' energy: -149.781 flat angles P-C4'-P energy: -91.223 tors. eta vs tors. theta energy: -181.879 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2230.060083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.060083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.523305 (E_RNA) where: Base-Base interactions energy: -1561.505 where: short stacking energy: -622.750 Base-Backbone interact. energy: -2.452 local terms energy: -672.566717 where: bonds (distance) C4'-P energy: -110.734 bonds (distance) P-C4' energy: -147.410 flat angles C4'-P-C4' energy: -146.563 flat angles P-C4'-P energy: -97.543 tors. eta vs tors. theta energy: -170.317 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2057.932128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.932128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.738073 (E_RNA) where: Base-Base interactions energy: -1451.725 where: short stacking energy: -564.191 Base-Backbone interact. energy: -3.217 local terms energy: -611.795972 where: bonds (distance) C4'-P energy: -122.234 bonds (distance) P-C4' energy: -130.185 flat angles C4'-P-C4' energy: -125.122 flat angles P-C4'-P energy: -88.034 tors. eta vs tors. theta energy: -146.222 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2014.150636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.150636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.287998 (E_RNA) where: Base-Base interactions energy: -1372.538 where: short stacking energy: -555.403 Base-Backbone interact. energy: -1.617 local terms energy: -654.133112 where: bonds (distance) C4'-P energy: -125.121 bonds (distance) P-C4' energy: -141.511 flat angles C4'-P-C4' energy: -148.596 flat angles P-C4'-P energy: -76.721 tors. eta vs tors. theta energy: -162.184 Dist. restrs. and SS energy: 14.137 (S_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: 38 Temperature: 1.350000 Total energy: -1815.785533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.785533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.616749 (E_RNA) where: Base-Base interactions energy: -1272.083 where: short stacking energy: -493.581 Base-Backbone interact. energy: 0.808 local terms energy: -560.342097 where: bonds (distance) C4'-P energy: -117.395 bonds (distance) P-C4' energy: -121.960 flat angles C4'-P-C4' energy: -128.359 flat angles P-C4'-P energy: -68.800 tors. eta vs tors. theta energy: -123.828 Dist. restrs. and SS energy: 15.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2697.480594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.480594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.424333 (E_RNA) where: Base-Base interactions energy: -1874.179 where: short stacking energy: -805.669 Base-Backbone interact. energy: -3.816 local terms energy: -827.429447 where: bonds (distance) C4'-P energy: -149.588 bonds (distance) P-C4' energy: -165.277 flat angles C4'-P-C4' energy: -179.808 flat angles P-C4'-P energy: -100.539 tors. eta vs tors. theta energy: -232.217 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2609.886210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.886210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.366760 (E_RNA) where: Base-Base interactions energy: -1774.855 where: short stacking energy: -779.279 Base-Backbone interact. energy: -4.444 local terms energy: -833.068049 where: bonds (distance) C4'-P energy: -146.898 bonds (distance) P-C4' energy: -143.147 flat angles C4'-P-C4' energy: -189.737 flat angles P-C4'-P energy: -116.775 tors. eta vs tors. theta energy: -236.511 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2460.830202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.830202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.681995 (E_RNA) where: Base-Base interactions energy: -1719.119 where: short stacking energy: -729.051 Base-Backbone interact. energy: -4.197 local terms energy: -750.366571 where: bonds (distance) C4'-P energy: -142.606 bonds (distance) P-C4' energy: -142.924 flat angles C4'-P-C4' energy: -168.255 flat angles P-C4'-P energy: -99.495 tors. eta vs tors. theta energy: -197.086 Dist. restrs. and SS energy: 12.852 (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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2456.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.415873 (E_RNA) where: Base-Base interactions energy: -1702.988 where: short stacking energy: -715.600 Base-Backbone interact. energy: -3.686 local terms energy: -752.741196 where: bonds (distance) C4'-P energy: -130.114 bonds (distance) P-C4' energy: -127.563 flat angles C4'-P-C4' energy: -161.577 flat angles P-C4'-P energy: -112.025 tors. eta vs tors. theta energy: -221.462 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2352.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.066182 (E_RNA) where: Base-Base interactions energy: -1619.772 where: short stacking energy: -662.685 Base-Backbone interact. energy: -6.558 local terms energy: -730.736653 where: bonds (distance) C4'-P energy: -124.981 bonds (distance) P-C4' energy: -138.358 flat angles C4'-P-C4' energy: -163.238 flat angles P-C4'-P energy: -108.614 tors. eta vs tors. theta energy: -195.546 Dist. restrs. and SS energy: 4.263 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2286.006541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.006541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.393230 (E_RNA) where: Base-Base interactions energy: -1590.154 where: short stacking energy: -638.212 Base-Backbone interact. energy: -1.585 local terms energy: -701.654046 where: bonds (distance) C4'-P energy: -143.562 bonds (distance) P-C4' energy: -139.611 flat angles C4'-P-C4' energy: -143.804 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -191.103 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2187.809604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.809604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.586151 (E_RNA) where: Base-Base interactions energy: -1505.710 where: short stacking energy: -633.619 Base-Backbone interact. energy: -2.401 local terms energy: -687.475083 where: bonds (distance) C4'-P energy: -122.931 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -135.537 flat angles P-C4'-P energy: -106.230 tors. eta vs tors. theta energy: -198.712 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2105.347092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.347092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.838485 (E_RNA) where: Base-Base interactions energy: -1473.031 where: short stacking energy: -601.121 Base-Backbone interact. energy: -1.873 local terms energy: -638.934620 where: bonds (distance) C4'-P energy: -123.725 bonds (distance) P-C4' energy: -117.167 flat angles C4'-P-C4' energy: -126.600 flat angles P-C4'-P energy: -101.613 tors. eta vs tors. theta energy: -169.829 Dist. restrs. and SS energy: 8.491 (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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -2008.716585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.716585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.707030 (E_RNA) where: Base-Base interactions energy: -1444.387 where: short stacking energy: -579.632 Base-Backbone interact. energy: 5.975 local terms energy: -579.294801 where: bonds (distance) C4'-P energy: -115.842 bonds (distance) P-C4' energy: -104.176 flat angles C4'-P-C4' energy: -132.303 flat angles P-C4'-P energy: -70.728 tors. eta vs tors. theta energy: -156.247 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1781.514862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.514862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.876496 (E_RNA) where: Base-Base interactions energy: -1255.478 where: short stacking energy: -487.694 Base-Backbone interact. energy: 0.228 local terms energy: -544.626464 where: bonds (distance) C4'-P energy: -106.881 bonds (distance) P-C4' energy: -101.191 flat angles C4'-P-C4' energy: -127.695 flat angles P-C4'-P energy: -74.246 tors. eta vs tors. theta energy: -134.613 Dist. restrs. and SS energy: 18.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2674.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.445501 (E_RNA) where: Base-Base interactions energy: -1863.298 where: short stacking energy: -797.926 Base-Backbone interact. energy: -3.688 local terms energy: -814.459571 where: bonds (distance) C4'-P energy: -145.817 bonds (distance) P-C4' energy: -146.076 flat angles C4'-P-C4' energy: -177.472 flat angles P-C4'-P energy: -118.252 tors. eta vs tors. theta energy: -226.842 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2622.091066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.091066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.318888 (E_RNA) where: Base-Base interactions energy: -1808.768 where: short stacking energy: -755.540 Base-Backbone interact. energy: -4.150 local terms energy: -813.401048 where: bonds (distance) C4'-P energy: -151.035 bonds (distance) P-C4' energy: -158.228 flat angles C4'-P-C4' energy: -173.427 flat angles P-C4'-P energy: -113.124 tors. eta vs tors. theta energy: -217.586 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2502.758619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.034191 (E_RNA) where: Base-Base interactions energy: -1745.850 where: short stacking energy: -721.517 Base-Backbone interact. energy: -4.825 local terms energy: -754.358483 where: bonds (distance) C4'-P energy: -125.193 bonds (distance) P-C4' energy: -149.784 flat angles C4'-P-C4' energy: -155.250 flat angles P-C4'-P energy: -98.925 tors. eta vs tors. theta energy: -225.206 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2401.924238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.924238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.210989 (E_RNA) where: Base-Base interactions energy: -1648.128 where: short stacking energy: -691.044 Base-Backbone interact. energy: 0.683 local terms energy: -767.765750 where: bonds (distance) C4'-P energy: -124.611 bonds (distance) P-C4' energy: -147.797 flat angles C4'-P-C4' energy: -166.971 flat angles P-C4'-P energy: -121.723 tors. eta vs tors. theta energy: -206.663 Dist. restrs. and SS energy: 13.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2363.340790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.340790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.459143 (E_RNA) where: Base-Base interactions energy: -1615.381 where: short stacking energy: -686.627 Base-Backbone interact. energy: -2.094 local terms energy: -752.983574 where: bonds (distance) C4'-P energy: -142.529 bonds (distance) P-C4' energy: -133.779 flat angles C4'-P-C4' energy: -167.368 flat angles P-C4'-P energy: -107.354 tors. eta vs tors. theta energy: -201.954 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2259.876172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.876172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.532773 (E_RNA) where: Base-Base interactions energy: -1595.362 where: short stacking energy: -642.079 Base-Backbone interact. energy: 1.572 local terms energy: -671.742508 where: bonds (distance) C4'-P energy: -130.702 bonds (distance) P-C4' energy: -118.116 flat angles C4'-P-C4' energy: -144.638 flat angles P-C4'-P energy: -103.498 tors. eta vs tors. theta energy: -174.788 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2163.112580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.112580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.781096 (E_RNA) where: Base-Base interactions energy: -1505.995 where: short stacking energy: -610.299 Base-Backbone interact. energy: 3.511 local terms energy: -677.297133 where: bonds (distance) C4'-P energy: -136.758 bonds (distance) P-C4' energy: -134.766 flat angles C4'-P-C4' energy: -137.508 flat angles P-C4'-P energy: -92.470 tors. eta vs tors. theta energy: -175.795 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2065.473891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.473891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.532066 (E_RNA) where: Base-Base interactions energy: -1426.851 where: short stacking energy: -552.835 Base-Backbone interact. energy: -2.001 local terms energy: -640.680779 where: bonds (distance) C4'-P energy: -120.691 bonds (distance) P-C4' energy: -127.632 flat angles C4'-P-C4' energy: -152.958 flat angles P-C4'-P energy: -79.392 tors. eta vs tors. theta energy: -160.008 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -2053.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.093899 (E_RNA) where: Base-Base interactions energy: -1449.146 where: short stacking energy: -578.781 Base-Backbone interact. energy: -2.927 local terms energy: -607.020198 where: bonds (distance) C4'-P energy: -94.594 bonds (distance) P-C4' energy: -122.266 flat angles C4'-P-C4' energy: -150.120 flat angles P-C4'-P energy: -87.816 tors. eta vs tors. theta energy: -152.224 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1812.482520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.482520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.603929 (E_RNA) where: Base-Base interactions energy: -1244.266 where: short stacking energy: -491.778 Base-Backbone interact. energy: -4.877 local terms energy: -579.461173 where: bonds (distance) C4'-P energy: -112.136 bonds (distance) P-C4' energy: -112.816 flat angles C4'-P-C4' energy: -129.789 flat angles P-C4'-P energy: -100.429 tors. eta vs tors. theta energy: -124.291 Dist. restrs. and SS energy: 16.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2733.850044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.850044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.552098 (E_RNA) where: Base-Base interactions energy: -1903.932 where: short stacking energy: -819.020 Base-Backbone interact. energy: -6.393 local terms energy: -836.227015 where: bonds (distance) C4'-P energy: -158.559 bonds (distance) P-C4' energy: -142.475 flat angles C4'-P-C4' energy: -173.956 flat angles P-C4'-P energy: -121.046 tors. eta vs tors. theta energy: -240.192 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2611.765805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.765805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.963544 (E_RNA) where: Base-Base interactions energy: -1801.523 where: short stacking energy: -776.488 Base-Backbone interact. energy: 1.319 local terms energy: -817.759674 where: bonds (distance) C4'-P energy: -144.920 bonds (distance) P-C4' energy: -151.264 flat angles C4'-P-C4' energy: -176.266 flat angles P-C4'-P energy: -114.916 tors. eta vs tors. theta energy: -230.393 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2500.075564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.075564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.871298 (E_RNA) where: Base-Base interactions energy: -1733.033 where: short stacking energy: -747.230 Base-Backbone interact. energy: -0.420 local terms energy: -768.418993 where: bonds (distance) C4'-P energy: -149.442 bonds (distance) P-C4' energy: -136.994 flat angles C4'-P-C4' energy: -168.178 flat angles P-C4'-P energy: -105.750 tors. eta vs tors. theta energy: -208.055 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2372.887242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.887242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.311060 (E_RNA) where: Base-Base interactions energy: -1656.910 where: short stacking energy: -692.092 Base-Backbone interact. energy: -0.639 local terms energy: -723.761342 where: bonds (distance) C4'-P energy: -116.217 bonds (distance) P-C4' energy: -135.162 flat angles C4'-P-C4' energy: -166.036 flat angles P-C4'-P energy: -110.430 tors. eta vs tors. theta energy: -195.916 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2305.775422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.775422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.433508 (E_RNA) where: Base-Base interactions energy: -1592.511 where: short stacking energy: -653.227 Base-Backbone interact. energy: -1.090 local terms energy: -734.832052 where: bonds (distance) C4'-P energy: -125.096 bonds (distance) P-C4' energy: -145.054 flat angles C4'-P-C4' energy: -154.211 flat angles P-C4'-P energy: -112.418 tors. eta vs tors. theta energy: -198.053 Dist. restrs. and SS energy: 22.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2318.239653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.239653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.218657 (E_RNA) where: Base-Base interactions energy: -1630.224 where: short stacking energy: -689.971 Base-Backbone interact. energy: -2.223 local terms energy: -690.771831 where: bonds (distance) C4'-P energy: -123.538 bonds (distance) P-C4' energy: -126.541 flat angles C4'-P-C4' energy: -154.806 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -196.407 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2160.106233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.106233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.266481 (E_RNA) where: Base-Base interactions energy: -1540.692 where: short stacking energy: -618.383 Base-Backbone interact. energy: 5.675 local terms energy: -633.249058 where: bonds (distance) C4'-P energy: -102.514 bonds (distance) P-C4' energy: -140.231 flat angles C4'-P-C4' energy: -133.650 flat angles P-C4'-P energy: -97.069 tors. eta vs tors. theta energy: -159.785 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2071.827570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.827570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.128103 (E_RNA) where: Base-Base interactions energy: -1454.158 where: short stacking energy: -580.005 Base-Backbone interact. energy: -4.237 local terms energy: -616.733750 where: bonds (distance) C4'-P energy: -119.869 bonds (distance) P-C4' energy: -121.102 flat angles C4'-P-C4' energy: -147.990 flat angles P-C4'-P energy: -80.631 tors. eta vs tors. theta energy: -147.143 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1963.601146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.601146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.263556 (E_RNA) where: Base-Base interactions energy: -1399.897 where: short stacking energy: -565.353 Base-Backbone interact. energy: 2.058 local terms energy: -579.424861 where: bonds (distance) C4'-P energy: -120.010 bonds (distance) P-C4' energy: -104.557 flat angles C4'-P-C4' energy: -121.594 flat angles P-C4'-P energy: -83.083 tors. eta vs tors. theta energy: -150.181 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1811.937497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.937497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.297335 (E_RNA) where: Base-Base interactions energy: -1266.773 where: short stacking energy: -490.758 Base-Backbone interact. energy: -2.754 local terms energy: -566.770149 where: bonds (distance) C4'-P energy: -106.050 bonds (distance) P-C4' energy: -122.447 flat angles C4'-P-C4' energy: -147.340 flat angles P-C4'-P energy: -66.297 tors. eta vs tors. theta energy: -124.636 Dist. restrs. and SS energy: 24.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2727.372591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.372591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.189426 (E_RNA) where: Base-Base interactions energy: -1909.787 where: short stacking energy: -819.788 Base-Backbone interact. energy: -0.869 local terms energy: -830.533389 where: bonds (distance) C4'-P energy: -153.040 bonds (distance) P-C4' energy: -159.447 flat angles C4'-P-C4' energy: -168.674 flat angles P-C4'-P energy: -120.244 tors. eta vs tors. theta energy: -229.128 Dist. restrs. and SS energy: 13.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2601.794814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.794814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.360145 (E_RNA) where: Base-Base interactions energy: -1802.356 where: short stacking energy: -773.538 Base-Backbone interact. energy: -3.363 local terms energy: -803.640467 where: bonds (distance) C4'-P energy: -155.290 bonds (distance) P-C4' energy: -138.920 flat angles C4'-P-C4' energy: -166.700 flat angles P-C4'-P energy: -116.811 tors. eta vs tors. theta energy: -225.921 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2483.795818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.795818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.958179 (E_RNA) where: Base-Base interactions energy: -1734.399 where: short stacking energy: -735.114 Base-Backbone interact. energy: -1.659 local terms energy: -749.900039 where: bonds (distance) C4'-P energy: -138.399 bonds (distance) P-C4' energy: -143.024 flat angles C4'-P-C4' energy: -153.410 flat angles P-C4'-P energy: -92.202 tors. eta vs tors. theta energy: -222.865 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2434.179726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.179726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.248726 (E_RNA) where: Base-Base interactions energy: -1675.464 where: short stacking energy: -681.877 Base-Backbone interact. energy: -3.690 local terms energy: -759.094239 where: bonds (distance) C4'-P energy: -134.535 bonds (distance) P-C4' energy: -144.247 flat angles C4'-P-C4' energy: -164.902 flat angles P-C4'-P energy: -113.603 tors. eta vs tors. theta energy: -201.808 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2370.863685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.863685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.761074 (E_RNA) where: Base-Base interactions energy: -1642.064 where: short stacking energy: -649.956 Base-Backbone interact. energy: -3.709 local terms energy: -727.987545 where: bonds (distance) C4'-P energy: -145.131 bonds (distance) P-C4' energy: -136.827 flat angles C4'-P-C4' energy: -159.061 flat angles P-C4'-P energy: -96.552 tors. eta vs tors. theta energy: -190.417 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2164.744502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.790430 (E_RNA) where: Base-Base interactions energy: -1502.695 where: short stacking energy: -607.171 Base-Backbone interact. energy: -3.208 local terms energy: -672.886585 where: bonds (distance) C4'-P energy: -119.181 bonds (distance) P-C4' energy: -135.636 flat angles C4'-P-C4' energy: -145.904 flat angles P-C4'-P energy: -104.879 tors. eta vs tors. theta energy: -167.287 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2122.543008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.730113 (E_RNA) where: Base-Base interactions energy: -1516.096 where: short stacking energy: -615.542 Base-Backbone interact. energy: -2.981 local terms energy: -607.653470 where: bonds (distance) C4'-P energy: -130.469 bonds (distance) P-C4' energy: -98.723 flat angles C4'-P-C4' energy: -127.831 flat angles P-C4'-P energy: -80.183 tors. eta vs tors. theta energy: -170.448 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2026.121777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.121777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.406057 (E_RNA) where: Base-Base interactions energy: -1434.321 where: short stacking energy: -570.783 Base-Backbone interact. energy: -0.508 local terms energy: -605.576297 where: bonds (distance) C4'-P energy: -108.382 bonds (distance) P-C4' energy: -130.154 flat angles C4'-P-C4' energy: -142.205 flat angles P-C4'-P energy: -63.984 tors. eta vs tors. theta energy: -160.852 Dist. restrs. and SS energy: 14.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1939.721349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.721349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.894666 (E_RNA) where: Base-Base interactions energy: -1342.879 where: short stacking energy: -542.937 Base-Backbone interact. energy: -2.266 local terms energy: -605.749813 where: bonds (distance) C4'-P energy: -123.572 bonds (distance) P-C4' energy: -110.419 flat angles C4'-P-C4' energy: -146.797 flat angles P-C4'-P energy: -89.721 tors. eta vs tors. theta energy: -135.240 Dist. restrs. and SS energy: 11.173 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1737.645696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.645696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.045677 (E_RNA) where: Base-Base interactions energy: -1210.448 where: short stacking energy: -472.214 Base-Backbone interact. energy: -1.858 local terms energy: -553.739863 where: bonds (distance) C4'-P energy: -133.072 bonds (distance) P-C4' energy: -128.700 flat angles C4'-P-C4' energy: -123.433 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -105.102 Dist. restrs. and SS energy: 28.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2710.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.422366 (E_RNA) where: Base-Base interactions energy: -1898.825 where: short stacking energy: -794.176 Base-Backbone interact. energy: -5.886 local terms energy: -814.711304 where: bonds (distance) C4'-P energy: -148.068 bonds (distance) P-C4' energy: -148.465 flat angles C4'-P-C4' energy: -177.831 flat angles P-C4'-P energy: -110.465 tors. eta vs tors. theta energy: -229.882 Dist. restrs. and SS energy: 9.402 (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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2591.290800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.290800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.203761 (E_RNA) where: Base-Base interactions energy: -1788.542 where: short stacking energy: -768.925 Base-Backbone interact. energy: -5.200 local terms energy: -801.460949 where: bonds (distance) C4'-P energy: -147.037 bonds (distance) P-C4' energy: -150.710 flat angles C4'-P-C4' energy: -163.504 flat angles P-C4'-P energy: -122.230 tors. eta vs tors. theta energy: -217.980 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2517.064988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.064988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.895031 (E_RNA) where: Base-Base interactions energy: -1745.671 where: short stacking energy: -759.440 Base-Backbone interact. energy: -0.653 local terms energy: -775.571613 where: bonds (distance) C4'-P energy: -128.259 bonds (distance) P-C4' energy: -148.968 flat angles C4'-P-C4' energy: -155.310 flat angles P-C4'-P energy: -110.564 tors. eta vs tors. theta energy: -232.470 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2407.321913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.321913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.077701 (E_RNA) where: Base-Base interactions energy: -1652.367 where: short stacking energy: -680.559 Base-Backbone interact. energy: -2.852 local terms energy: -755.858274 where: bonds (distance) C4'-P energy: -138.836 bonds (distance) P-C4' energy: -135.782 flat angles C4'-P-C4' energy: -169.874 flat angles P-C4'-P energy: -117.053 tors. eta vs tors. theta energy: -194.314 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2357.294466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.294466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.714416 (E_RNA) where: Base-Base interactions energy: -1621.308 where: short stacking energy: -680.646 Base-Backbone interact. energy: -1.954 local terms energy: -738.452029 where: bonds (distance) C4'-P energy: -147.408 bonds (distance) P-C4' energy: -129.861 flat angles C4'-P-C4' energy: -153.866 flat angles P-C4'-P energy: -109.484 tors. eta vs tors. theta energy: -197.832 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2267.981316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.981316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.106735 (E_RNA) where: Base-Base interactions energy: -1577.154 where: short stacking energy: -651.886 Base-Backbone interact. energy: -3.619 local terms energy: -691.333741 where: bonds (distance) C4'-P energy: -121.042 bonds (distance) P-C4' energy: -135.168 flat angles C4'-P-C4' energy: -150.537 flat angles P-C4'-P energy: -101.332 tors. eta vs tors. theta energy: -183.255 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2114.767992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.767992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.919668 (E_RNA) where: Base-Base interactions energy: -1499.254 where: short stacking energy: -600.188 Base-Backbone interact. energy: -3.222 local terms energy: -623.443311 where: bonds (distance) C4'-P energy: -106.175 bonds (distance) P-C4' energy: -114.782 flat angles C4'-P-C4' energy: -138.848 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -169.939 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2051.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.609837 (E_RNA) where: Base-Base interactions energy: -1416.436 where: short stacking energy: -589.121 Base-Backbone interact. energy: -0.936 local terms energy: -647.237019 where: bonds (distance) C4'-P energy: -112.910 bonds (distance) P-C4' energy: -117.170 flat angles C4'-P-C4' energy: -160.795 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -172.072 Dist. restrs. and SS energy: 13.299 (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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1947.624978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.624978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.473718 (E_RNA) where: Base-Base interactions energy: -1342.166 where: short stacking energy: -547.279 Base-Backbone interact. energy: -3.153 local terms energy: -609.154482 where: bonds (distance) C4'-P energy: -114.823 bonds (distance) P-C4' energy: -127.048 flat angles C4'-P-C4' energy: -150.855 flat angles P-C4'-P energy: -79.204 tors. eta vs tors. theta energy: -137.225 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1796.249499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.249499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.986687 (E_RNA) where: Base-Base interactions energy: -1252.251 where: short stacking energy: -487.283 Base-Backbone interact. energy: -1.346 local terms energy: -564.388840 where: bonds (distance) C4'-P energy: -107.197 bonds (distance) P-C4' energy: -125.030 flat angles C4'-P-C4' energy: -133.843 flat angles P-C4'-P energy: -86.702 tors. eta vs tors. theta energy: -111.617 Dist. restrs. and SS energy: 21.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2740.909805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.909805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.073055 (E_RNA) where: Base-Base interactions energy: -1934.705 where: short stacking energy: -809.817 Base-Backbone interact. energy: -3.446 local terms energy: -807.922057 where: bonds (distance) C4'-P energy: -138.853 bonds (distance) P-C4' energy: -142.355 flat angles C4'-P-C4' energy: -182.420 flat angles P-C4'-P energy: -109.687 tors. eta vs tors. theta energy: -234.608 Dist. restrs. and SS energy: 5.163 (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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2588.727924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.727924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.707613 (E_RNA) where: Base-Base interactions energy: -1795.740 where: short stacking energy: -750.596 Base-Backbone interact. energy: -3.226 local terms energy: -796.741909 where: bonds (distance) C4'-P energy: -135.503 bonds (distance) P-C4' energy: -155.342 flat angles C4'-P-C4' energy: -168.794 flat angles P-C4'-P energy: -119.063 tors. eta vs tors. theta energy: -218.039 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2531.750914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.750914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.516283 (E_RNA) where: Base-Base interactions energy: -1711.460 where: short stacking energy: -730.173 Base-Backbone interact. energy: -2.353 local terms energy: -821.703345 where: bonds (distance) C4'-P energy: -151.776 bonds (distance) P-C4' energy: -149.756 flat angles C4'-P-C4' energy: -167.806 flat angles P-C4'-P energy: -125.372 tors. eta vs tors. theta energy: -226.994 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2403.411203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.411203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.402118 (E_RNA) where: Base-Base interactions energy: -1686.840 where: short stacking energy: -709.816 Base-Backbone interact. energy: -3.530 local terms energy: -718.032402 where: bonds (distance) C4'-P energy: -132.061 bonds (distance) P-C4' energy: -123.755 flat angles C4'-P-C4' energy: -144.754 flat angles P-C4'-P energy: -107.414 tors. eta vs tors. theta energy: -210.049 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2310.466943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.466943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.275885 (E_RNA) where: Base-Base interactions energy: -1575.506 where: short stacking energy: -664.848 Base-Backbone interact. energy: -3.909 local terms energy: -743.860131 where: bonds (distance) C4'-P energy: -136.620 bonds (distance) P-C4' energy: -146.118 flat angles C4'-P-C4' energy: -169.730 flat angles P-C4'-P energy: -100.110 tors. eta vs tors. theta energy: -191.282 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2231.277354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.277354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.014320 (E_RNA) where: Base-Base interactions energy: -1542.272 where: short stacking energy: -643.253 Base-Backbone interact. energy: -4.311 local terms energy: -688.431495 where: bonds (distance) C4'-P energy: -141.670 bonds (distance) P-C4' energy: -120.192 flat angles C4'-P-C4' energy: -154.308 flat angles P-C4'-P energy: -99.038 tors. eta vs tors. theta energy: -173.224 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2068.245292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.245292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.453411 (E_RNA) where: Base-Base interactions energy: -1436.161 where: short stacking energy: -591.775 Base-Backbone interact. energy: -6.788 local terms energy: -641.504898 where: bonds (distance) C4'-P energy: -118.360 bonds (distance) P-C4' energy: -130.656 flat angles C4'-P-C4' energy: -137.017 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -167.655 Dist. restrs. and SS energy: 16.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2021.599510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.599510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.103277 (E_RNA) where: Base-Base interactions energy: -1383.018 where: short stacking energy: -582.975 Base-Backbone interact. energy: 2.677 local terms energy: -651.761506 where: bonds (distance) C4'-P energy: -114.624 bonds (distance) P-C4' energy: -130.395 flat angles C4'-P-C4' energy: -144.108 flat angles P-C4'-P energy: -91.130 tors. eta vs tors. theta energy: -171.505 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1951.775347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.775347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.757456 (E_RNA) where: Base-Base interactions energy: -1319.762 where: short stacking energy: -510.171 Base-Backbone interact. energy: -2.434 local terms energy: -634.561953 where: bonds (distance) C4'-P energy: -118.853 bonds (distance) P-C4' energy: -119.428 flat angles C4'-P-C4' energy: -150.203 flat angles P-C4'-P energy: -99.399 tors. eta vs tors. theta energy: -146.680 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1799.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.440190 (E_RNA) where: Base-Base interactions energy: -1235.037 where: short stacking energy: -491.054 Base-Backbone interact. energy: -2.731 local terms energy: -592.671571 where: bonds (distance) C4'-P energy: -126.035 bonds (distance) P-C4' energy: -123.751 flat angles C4'-P-C4' energy: -134.100 flat angles P-C4'-P energy: -79.988 tors. eta vs tors. theta energy: -128.796 Dist. restrs. and SS energy: 31.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2750.024684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.024684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.678981 (E_RNA) where: Base-Base interactions energy: -1906.253 where: short stacking energy: -806.978 Base-Backbone interact. energy: -3.519 local terms energy: -841.906896 where: bonds (distance) C4'-P energy: -145.631 bonds (distance) P-C4' energy: -161.991 flat angles C4'-P-C4' energy: -178.428 flat angles P-C4'-P energy: -121.780 tors. eta vs tors. theta energy: -234.077 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2602.826484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.826484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.964594 (E_RNA) where: Base-Base interactions energy: -1786.949 where: short stacking energy: -767.061 Base-Backbone interact. energy: -5.198 local terms energy: -814.817195 where: bonds (distance) C4'-P energy: -150.276 bonds (distance) P-C4' energy: -145.757 flat angles C4'-P-C4' energy: -176.218 flat angles P-C4'-P energy: -105.735 tors. eta vs tors. theta energy: -236.832 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2528.714622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.714622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.545070 (E_RNA) where: Base-Base interactions energy: -1765.248 where: short stacking energy: -762.857 Base-Backbone interact. energy: -2.116 local terms energy: -765.180211 where: bonds (distance) C4'-P energy: -133.597 bonds (distance) P-C4' energy: -137.994 flat angles C4'-P-C4' energy: -159.535 flat angles P-C4'-P energy: -106.153 tors. eta vs tors. theta energy: -227.901 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2417.940211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.940211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.277809 (E_RNA) where: Base-Base interactions energy: -1662.123 where: short stacking energy: -710.157 Base-Backbone interact. energy: -3.594 local terms energy: -756.560714 where: bonds (distance) C4'-P energy: -147.880 bonds (distance) P-C4' energy: -142.032 flat angles C4'-P-C4' energy: -159.060 flat angles P-C4'-P energy: -110.269 tors. eta vs tors. theta energy: -197.319 Dist. restrs. and SS energy: 4.338 (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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2343.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.758945 (E_RNA) where: Base-Base interactions energy: -1638.892 where: short stacking energy: -671.077 Base-Backbone interact. energy: -0.707 local terms energy: -709.160687 where: bonds (distance) C4'-P energy: -108.738 bonds (distance) P-C4' energy: -151.031 flat angles C4'-P-C4' energy: -153.678 flat angles P-C4'-P energy: -103.817 tors. eta vs tors. theta energy: -191.896 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2221.074816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.074816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.710063 (E_RNA) where: Base-Base interactions energy: -1517.007 where: short stacking energy: -631.126 Base-Backbone interact. energy: -4.697 local terms energy: -704.006300 where: bonds (distance) C4'-P energy: -130.741 bonds (distance) P-C4' energy: -143.124 flat angles C4'-P-C4' energy: -154.272 flat angles P-C4'-P energy: -85.002 tors. eta vs tors. theta energy: -190.868 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2133.771234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.771234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.174370 (E_RNA) where: Base-Base interactions energy: -1494.604 where: short stacking energy: -610.962 Base-Backbone interact. energy: 2.720 local terms energy: -656.291163 where: bonds (distance) C4'-P energy: -122.672 bonds (distance) P-C4' energy: -135.503 flat angles C4'-P-C4' energy: -138.297 flat angles P-C4'-P energy: -100.104 tors. eta vs tors. theta energy: -159.716 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2072.247071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.247071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.139353 (E_RNA) where: Base-Base interactions energy: -1450.339 where: short stacking energy: -592.800 Base-Backbone interact. energy: -0.836 local terms energy: -626.964115 where: bonds (distance) C4'-P energy: -123.493 bonds (distance) P-C4' energy: -118.412 flat angles C4'-P-C4' energy: -145.685 flat angles P-C4'-P energy: -71.687 tors. eta vs tors. theta energy: -167.687 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1937.245980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.245980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.368102 (E_RNA) where: Base-Base interactions energy: -1358.494 where: short stacking energy: -526.841 Base-Backbone interact. energy: -2.048 local terms energy: -584.825959 where: bonds (distance) C4'-P energy: -114.159 bonds (distance) P-C4' energy: -143.512 flat angles C4'-P-C4' energy: -127.818 flat angles P-C4'-P energy: -75.517 tors. eta vs tors. theta energy: -123.820 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1804.008522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.008522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.317595 (E_RNA) where: Base-Base interactions energy: -1244.676 where: short stacking energy: -517.308 Base-Backbone interact. energy: 1.462 local terms energy: -588.103390 where: bonds (distance) C4'-P energy: -126.578 bonds (distance) P-C4' energy: -120.588 flat angles C4'-P-C4' energy: -127.601 flat angles P-C4'-P energy: -85.279 tors. eta vs tors. theta energy: -128.057 Dist. restrs. and SS energy: 27.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2723.519203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.519203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.850583 (E_RNA) where: Base-Base interactions energy: -1944.739 where: short stacking energy: -818.246 Base-Backbone interact. energy: -3.335 local terms energy: -780.776576 where: bonds (distance) C4'-P energy: -127.318 bonds (distance) P-C4' energy: -145.339 flat angles C4'-P-C4' energy: -159.748 flat angles P-C4'-P energy: -110.530 tors. eta vs tors. theta energy: -237.841 Dist. restrs. and SS energy: 5.331 (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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2621.640430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.545448 (E_RNA) where: Base-Base interactions energy: -1821.088 where: short stacking energy: -768.236 Base-Backbone interact. energy: -5.060 local terms energy: -799.397186 where: bonds (distance) C4'-P energy: -144.651 bonds (distance) P-C4' energy: -154.063 flat angles C4'-P-C4' energy: -163.399 flat angles P-C4'-P energy: -107.228 tors. eta vs tors. theta energy: -230.056 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2535.187295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.187295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.567577 (E_RNA) where: Base-Base interactions energy: -1750.029 where: short stacking energy: -760.714 Base-Backbone interact. energy: -1.486 local terms energy: -787.052156 where: bonds (distance) C4'-P energy: -134.232 bonds (distance) P-C4' energy: -140.058 flat angles C4'-P-C4' energy: -172.259 flat angles P-C4'-P energy: -116.055 tors. eta vs tors. theta energy: -224.449 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2353.580960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.580960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.619911 (E_RNA) where: Base-Base interactions energy: -1626.475 where: short stacking energy: -634.757 Base-Backbone interact. energy: -2.503 local terms energy: -726.642012 where: bonds (distance) C4'-P energy: -132.987 bonds (distance) P-C4' energy: -152.235 flat angles C4'-P-C4' energy: -164.801 flat angles P-C4'-P energy: -102.622 tors. eta vs tors. theta energy: -173.996 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2316.811403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.811403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.756524 (E_RNA) where: Base-Base interactions energy: -1613.551 where: short stacking energy: -704.926 Base-Backbone interact. energy: -0.604 local terms energy: -713.601379 where: bonds (distance) C4'-P energy: -118.505 bonds (distance) P-C4' energy: -133.210 flat angles C4'-P-C4' energy: -166.600 flat angles P-C4'-P energy: -93.987 tors. eta vs tors. theta energy: -201.300 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2229.208892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.208892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.639955 (E_RNA) where: Base-Base interactions energy: -1532.048 where: short stacking energy: -618.001 Base-Backbone interact. energy: -0.918 local terms energy: -700.673769 where: bonds (distance) C4'-P energy: -125.721 bonds (distance) P-C4' energy: -139.648 flat angles C4'-P-C4' energy: -149.261 flat angles P-C4'-P energy: -96.121 tors. eta vs tors. theta energy: -189.923 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2175.164165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.164165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.204958 (E_RNA) where: Base-Base interactions energy: -1531.831 where: short stacking energy: -635.046 Base-Backbone interact. energy: -5.026 local terms energy: -645.347917 where: bonds (distance) C4'-P energy: -128.504 bonds (distance) P-C4' energy: -106.580 flat angles C4'-P-C4' energy: -144.038 flat angles P-C4'-P energy: -93.740 tors. eta vs tors. theta energy: -172.486 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2021.228946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.228946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.410620 (E_RNA) where: Base-Base interactions energy: -1418.316 where: short stacking energy: -559.204 Base-Backbone interact. energy: -1.053 local terms energy: -614.041678 where: bonds (distance) C4'-P energy: -108.974 bonds (distance) P-C4' energy: -138.247 flat angles C4'-P-C4' energy: -130.733 flat angles P-C4'-P energy: -83.443 tors. eta vs tors. theta energy: -152.645 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1924.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.779623 (E_RNA) where: Base-Base interactions energy: -1354.866 where: short stacking energy: -534.747 Base-Backbone interact. energy: -1.514 local terms energy: -576.398825 where: bonds (distance) C4'-P energy: -102.213 bonds (distance) P-C4' energy: -131.682 flat angles C4'-P-C4' energy: -131.273 flat angles P-C4'-P energy: -75.308 tors. eta vs tors. theta energy: -135.922 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1812.436309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.436309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.646491 (E_RNA) where: Base-Base interactions energy: -1286.311 where: short stacking energy: -498.711 Base-Backbone interact. energy: 1.562 local terms energy: -549.896938 where: bonds (distance) C4'-P energy: -109.147 bonds (distance) P-C4' energy: -117.609 flat angles C4'-P-C4' energy: -109.322 flat angles P-C4'-P energy: -87.330 tors. eta vs tors. theta energy: -126.489 Dist. restrs. and SS energy: 22.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2703.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.025576 (E_RNA) where: Base-Base interactions energy: -1881.764 where: short stacking energy: -788.413 Base-Backbone interact. energy: -5.914 local terms energy: -821.347975 where: bonds (distance) C4'-P energy: -126.484 bonds (distance) P-C4' energy: -165.462 flat angles C4'-P-C4' energy: -175.255 flat angles P-C4'-P energy: -119.651 tors. eta vs tors. theta energy: -234.496 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2604.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.160480 (E_RNA) where: Base-Base interactions energy: -1795.819 where: short stacking energy: -776.423 Base-Backbone interact. energy: -2.961 local terms energy: -810.380091 where: bonds (distance) C4'-P energy: -154.177 bonds (distance) P-C4' energy: -145.536 flat angles C4'-P-C4' energy: -167.647 flat angles P-C4'-P energy: -114.601 tors. eta vs tors. theta energy: -228.419 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2508.701372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.701372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.470025 (E_RNA) where: Base-Base interactions energy: -1724.783 where: short stacking energy: -724.442 Base-Backbone interact. energy: -3.424 local terms energy: -782.262574 where: bonds (distance) C4'-P energy: -140.379 bonds (distance) P-C4' energy: -159.455 flat angles C4'-P-C4' energy: -164.394 flat angles P-C4'-P energy: -109.776 tors. eta vs tors. theta energy: -208.259 Dist. restrs. and SS energy: 1.769 (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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2398.929558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.929558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.067169 (E_RNA) where: Base-Base interactions energy: -1661.926 where: short stacking energy: -682.978 Base-Backbone interact. energy: -6.026 local terms energy: -733.114946 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -142.083 flat angles C4'-P-C4' energy: -160.859 flat angles P-C4'-P energy: -110.283 tors. eta vs tors. theta energy: -183.693 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2349.339961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.339961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.578131 (E_RNA) where: Base-Base interactions energy: -1617.162 where: short stacking energy: -698.077 Base-Backbone interact. energy: -1.764 local terms energy: -736.652605 where: bonds (distance) C4'-P energy: -141.711 bonds (distance) P-C4' energy: -153.778 flat angles C4'-P-C4' energy: -138.881 flat angles P-C4'-P energy: -108.310 tors. eta vs tors. theta energy: -193.973 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2284.580297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.580297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.279192 (E_RNA) where: Base-Base interactions energy: -1622.541 where: short stacking energy: -688.072 Base-Backbone interact. energy: -2.253 local terms energy: -665.484831 where: bonds (distance) C4'-P energy: -114.773 bonds (distance) P-C4' energy: -119.506 flat angles C4'-P-C4' energy: -137.619 flat angles P-C4'-P energy: -103.438 tors. eta vs tors. theta energy: -190.149 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2156.686141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.686141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.515399 (E_RNA) where: Base-Base interactions energy: -1519.925 where: short stacking energy: -624.208 Base-Backbone interact. energy: -2.188 local terms energy: -636.402450 where: bonds (distance) C4'-P energy: -110.240 bonds (distance) P-C4' energy: -122.802 flat angles C4'-P-C4' energy: -134.804 flat angles P-C4'-P energy: -88.440 tors. eta vs tors. theta energy: -180.116 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2019.805955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.805955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.018267 (E_RNA) where: Base-Base interactions energy: -1410.282 where: short stacking energy: -553.205 Base-Backbone interact. energy: -3.838 local terms energy: -612.897853 where: bonds (distance) C4'-P energy: -125.944 bonds (distance) P-C4' energy: -125.669 flat angles C4'-P-C4' energy: -144.403 flat angles P-C4'-P energy: -84.804 tors. eta vs tors. theta energy: -132.078 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1925.702461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.702461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.124134 (E_RNA) where: Base-Base interactions energy: -1354.241 where: short stacking energy: -545.001 Base-Backbone interact. energy: -0.862 local terms energy: -590.021794 where: bonds (distance) C4'-P energy: -101.245 bonds (distance) P-C4' energy: -123.560 flat angles C4'-P-C4' energy: -133.412 flat angles P-C4'-P energy: -90.491 tors. eta vs tors. theta energy: -141.314 Dist. restrs. and SS energy: 19.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1887.065447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.065447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.464431 (E_RNA) where: Base-Base interactions energy: -1349.761 where: short stacking energy: -526.036 Base-Backbone interact. energy: 2.128 local terms energy: -551.831222 where: bonds (distance) C4'-P energy: -107.441 bonds (distance) P-C4' energy: -117.536 flat angles C4'-P-C4' energy: -130.553 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -134.384 Dist. restrs. and SS energy: 12.399 (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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2690.187065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.187065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.942142 (E_RNA) where: Base-Base interactions energy: -1868.641 where: short stacking energy: -791.335 Base-Backbone interact. energy: -3.233 local terms energy: -826.067770 where: bonds (distance) C4'-P energy: -139.064 bonds (distance) P-C4' energy: -163.949 flat angles C4'-P-C4' energy: -171.470 flat angles P-C4'-P energy: -122.777 tors. eta vs tors. theta energy: -228.809 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2602.236345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.236345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.594134 (E_RNA) where: Base-Base interactions energy: -1786.035 where: short stacking energy: -758.980 Base-Backbone interact. energy: -3.101 local terms energy: -816.458179 where: bonds (distance) C4'-P energy: -153.621 bonds (distance) P-C4' energy: -152.006 flat angles C4'-P-C4' energy: -174.870 flat angles P-C4'-P energy: -109.053 tors. eta vs tors. theta energy: -226.908 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2538.324605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.324605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.264720 (E_RNA) where: Base-Base interactions energy: -1752.464 where: short stacking energy: -738.883 Base-Backbone interact. energy: -3.588 local terms energy: -785.212218 where: bonds (distance) C4'-P energy: -137.014 bonds (distance) P-C4' energy: -134.861 flat angles C4'-P-C4' energy: -173.527 flat angles P-C4'-P energy: -115.153 tors. eta vs tors. theta energy: -224.657 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2412.502290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.502290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.307178 (E_RNA) where: Base-Base interactions energy: -1683.327 where: short stacking energy: -729.134 Base-Backbone interact. energy: 1.087 local terms energy: -732.067875 where: bonds (distance) C4'-P energy: -123.051 bonds (distance) P-C4' energy: -127.618 flat angles C4'-P-C4' energy: -166.878 flat angles P-C4'-P energy: -106.682 tors. eta vs tors. theta energy: -207.839 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2347.628971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.628971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.059241 (E_RNA) where: Base-Base interactions energy: -1629.392 where: short stacking energy: -671.066 Base-Backbone interact. energy: 0.425 local terms energy: -722.092176 where: bonds (distance) C4'-P energy: -155.604 bonds (distance) P-C4' energy: -140.978 flat angles C4'-P-C4' energy: -146.130 flat angles P-C4'-P energy: -103.153 tors. eta vs tors. theta energy: -176.228 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2266.349519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.349519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.957373 (E_RNA) where: Base-Base interactions energy: -1594.479 where: short stacking energy: -677.476 Base-Backbone interact. energy: 2.110 local terms energy: -678.588312 where: bonds (distance) C4'-P energy: -120.822 bonds (distance) P-C4' energy: -118.098 flat angles C4'-P-C4' energy: -160.148 flat angles P-C4'-P energy: -87.602 tors. eta vs tors. theta energy: -191.918 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2166.768692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.768692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.754069 (E_RNA) where: Base-Base interactions energy: -1521.717 where: short stacking energy: -592.829 Base-Backbone interact. energy: -2.047 local terms energy: -646.990536 where: bonds (distance) C4'-P energy: -109.937 bonds (distance) P-C4' energy: -130.294 flat angles C4'-P-C4' energy: -145.409 flat angles P-C4'-P energy: -90.057 tors. eta vs tors. theta energy: -171.294 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1997.349112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.349112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.021847 (E_RNA) where: Base-Base interactions energy: -1370.309 where: short stacking energy: -584.999 Base-Backbone interact. energy: -2.141 local terms energy: -631.572145 where: bonds (distance) C4'-P energy: -113.117 bonds (distance) P-C4' energy: -140.063 flat angles C4'-P-C4' energy: -143.880 flat angles P-C4'-P energy: -84.334 tors. eta vs tors. theta energy: -150.179 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1914.578377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.578377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.482508 (E_RNA) where: Base-Base interactions energy: -1346.970 where: short stacking energy: -559.928 Base-Backbone interact. energy: 0.453 local terms energy: -598.965579 where: bonds (distance) C4'-P energy: -127.684 bonds (distance) P-C4' energy: -118.037 flat angles C4'-P-C4' energy: -128.270 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -149.094 Dist. restrs. and SS energy: 30.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1821.184416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.184416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.413904 (E_RNA) where: Base-Base interactions energy: -1286.958 where: short stacking energy: -501.840 Base-Backbone interact. energy: -3.299 local terms energy: -550.157007 where: bonds (distance) C4'-P energy: -110.699 bonds (distance) P-C4' energy: -121.719 flat angles C4'-P-C4' energy: -138.288 flat angles P-C4'-P energy: -70.612 tors. eta vs tors. theta energy: -108.838 Dist. restrs. and SS energy: 19.229 (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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2730.478740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.478740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.187569 (E_RNA) where: Base-Base interactions energy: -1912.113 where: short stacking energy: -805.648 Base-Backbone interact. energy: -3.364 local terms energy: -821.710631 where: bonds (distance) C4'-P energy: -147.855 bonds (distance) P-C4' energy: -140.314 flat angles C4'-P-C4' energy: -184.005 flat angles P-C4'-P energy: -118.002 tors. eta vs tors. theta energy: -231.535 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2618.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.514514 (E_RNA) where: Base-Base interactions energy: -1806.744 where: short stacking energy: -764.038 Base-Backbone interact. energy: -0.261 local terms energy: -814.509629 where: bonds (distance) C4'-P energy: -153.796 bonds (distance) P-C4' energy: -152.274 flat angles C4'-P-C4' energy: -168.337 flat angles P-C4'-P energy: -114.050 tors. eta vs tors. theta energy: -226.053 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2513.229070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.229070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.798812 (E_RNA) where: Base-Base interactions energy: -1725.361 where: short stacking energy: -741.750 Base-Backbone interact. energy: -1.632 local terms energy: -787.805862 where: bonds (distance) C4'-P energy: -146.644 bonds (distance) P-C4' energy: -141.613 flat angles C4'-P-C4' energy: -165.597 flat angles P-C4'-P energy: -112.408 tors. eta vs tors. theta energy: -221.544 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2444.342121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.342121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.490445 (E_RNA) where: Base-Base interactions energy: -1679.592 where: short stacking energy: -707.827 Base-Backbone interact. energy: -5.432 local terms energy: -761.466366 where: bonds (distance) C4'-P energy: -142.883 bonds (distance) P-C4' energy: -143.118 flat angles C4'-P-C4' energy: -170.204 flat angles P-C4'-P energy: -97.836 tors. eta vs tors. theta energy: -207.426 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2363.212190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.212190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.981155 (E_RNA) where: Base-Base interactions energy: -1620.799 where: short stacking energy: -681.010 Base-Backbone interact. energy: -1.306 local terms energy: -747.876587 where: bonds (distance) C4'-P energy: -142.450 bonds (distance) P-C4' energy: -149.115 flat angles C4'-P-C4' energy: -136.045 flat angles P-C4'-P energy: -117.551 tors. eta vs tors. theta energy: -202.716 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2290.975442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.975442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.838252 (E_RNA) where: Base-Base interactions energy: -1578.481 where: short stacking energy: -670.069 Base-Backbone interact. energy: -0.366 local terms energy: -720.991376 where: bonds (distance) C4'-P energy: -139.341 bonds (distance) P-C4' energy: -120.454 flat angles C4'-P-C4' energy: -167.872 flat angles P-C4'-P energy: -104.203 tors. eta vs tors. theta energy: -189.122 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2224.845556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.845556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.581806 (E_RNA) where: Base-Base interactions energy: -1529.035 where: short stacking energy: -637.760 Base-Backbone interact. energy: -2.387 local terms energy: -697.159369 where: bonds (distance) C4'-P energy: -119.692 bonds (distance) P-C4' energy: -146.846 flat angles C4'-P-C4' energy: -146.955 flat angles P-C4'-P energy: -84.713 tors. eta vs tors. theta energy: -198.953 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2077.155354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.156084 (E_RNA) where: Base-Base interactions energy: -1478.294 where: short stacking energy: -603.593 Base-Backbone interact. energy: -2.171 local terms energy: -606.690672 where: bonds (distance) C4'-P energy: -121.082 bonds (distance) P-C4' energy: -106.156 flat angles C4'-P-C4' energy: -134.868 flat angles P-C4'-P energy: -80.613 tors. eta vs tors. theta energy: -163.972 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1918.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.367396 (E_RNA) where: Base-Base interactions energy: -1352.750 where: short stacking energy: -548.687 Base-Backbone interact. energy: 0.672 local terms energy: -584.289015 where: bonds (distance) C4'-P energy: -117.894 bonds (distance) P-C4' energy: -114.758 flat angles C4'-P-C4' energy: -141.324 flat angles P-C4'-P energy: -67.791 tors. eta vs tors. theta energy: -142.523 Dist. restrs. and SS energy: 18.156 (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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1842.198358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.198358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.845392 (E_RNA) where: Base-Base interactions energy: -1292.365 where: short stacking energy: -535.325 Base-Backbone interact. energy: 4.890 local terms energy: -573.370266 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -130.537 flat angles C4'-P-C4' energy: -116.973 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -139.451 Dist. restrs. and SS energy: 18.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2716.500624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.500624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.319006 (E_RNA) where: Base-Base interactions energy: -1886.595 where: short stacking energy: -816.502 Base-Backbone interact. energy: -6.979 local terms energy: -832.744746 where: bonds (distance) C4'-P energy: -145.636 bonds (distance) P-C4' energy: -157.163 flat angles C4'-P-C4' energy: -177.284 flat angles P-C4'-P energy: -111.677 tors. eta vs tors. theta energy: -240.986 Dist. restrs. and SS energy: 9.818 (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: 50 Temperature: 0.950000 Total energy: -2593.985919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.985919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.576477 (E_RNA) where: Base-Base interactions energy: -1786.633 where: short stacking energy: -758.904 Base-Backbone interact. energy: -4.809 local terms energy: -806.135190 where: bonds (distance) C4'-P energy: -153.744 bonds (distance) P-C4' energy: -140.198 flat angles C4'-P-C4' energy: -164.097 flat angles P-C4'-P energy: -112.208 tors. eta vs tors. theta energy: -235.888 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: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2580.047477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.047477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.961021 (E_RNA) where: Base-Base interactions energy: -1777.704 where: short stacking energy: -755.624 Base-Backbone interact. energy: -3.927 local terms energy: -800.330156 where: bonds (distance) C4'-P energy: -146.986 bonds (distance) P-C4' energy: -138.747 flat angles C4'-P-C4' energy: -169.222 flat angles P-C4'-P energy: -119.200 tors. eta vs tors. theta energy: -226.175 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2413.677879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.677879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.738567 (E_RNA) where: Base-Base interactions energy: -1663.906 where: short stacking energy: -700.525 Base-Backbone interact. energy: -5.748 local terms energy: -747.084599 where: bonds (distance) C4'-P energy: -145.237 bonds (distance) P-C4' energy: -142.114 flat angles C4'-P-C4' energy: -161.112 flat angles P-C4'-P energy: -97.437 tors. eta vs tors. theta energy: -201.185 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2366.963261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.963261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.577175 (E_RNA) where: Base-Base interactions energy: -1641.090 where: short stacking energy: -700.225 Base-Backbone interact. energy: -1.713 local terms energy: -727.774427 where: bonds (distance) C4'-P energy: -140.700 bonds (distance) P-C4' energy: -137.503 flat angles C4'-P-C4' energy: -150.644 flat angles P-C4'-P energy: -106.686 tors. eta vs tors. theta energy: -192.241 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2234.478319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.478319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.348331 (E_RNA) where: Base-Base interactions energy: -1548.501 where: short stacking energy: -648.213 Base-Backbone interact. energy: -3.457 local terms energy: -690.390238 where: bonds (distance) C4'-P energy: -133.049 bonds (distance) P-C4' energy: -122.032 flat angles C4'-P-C4' energy: -139.757 flat angles P-C4'-P energy: -106.922 tors. eta vs tors. theta energy: -188.631 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2206.440712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.440712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.849952 (E_RNA) where: Base-Base interactions energy: -1521.050 where: short stacking energy: -649.849 Base-Backbone interact. energy: 3.873 local terms energy: -691.673000 where: bonds (distance) C4'-P energy: -124.969 bonds (distance) P-C4' energy: -140.501 flat angles C4'-P-C4' energy: -143.583 flat angles P-C4'-P energy: -98.676 tors. eta vs tors. theta energy: -183.944 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2061.072323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.072323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.931718 (E_RNA) where: Base-Base interactions energy: -1452.236 where: short stacking energy: -585.524 Base-Backbone interact. energy: -3.575 local terms energy: -612.120447 where: bonds (distance) C4'-P energy: -117.998 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -128.222 flat angles P-C4'-P energy: -76.931 tors. eta vs tors. theta energy: -162.733 Dist. restrs. and SS energy: 6.859 (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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1848.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.074905 (E_RNA) where: Base-Base interactions energy: -1255.947 where: short stacking energy: -498.501 Base-Backbone interact. energy: -0.807 local terms energy: -611.320465 where: bonds (distance) C4'-P energy: -142.928 bonds (distance) P-C4' energy: -113.355 flat angles C4'-P-C4' energy: -142.680 flat angles P-C4'-P energy: -92.092 tors. eta vs tors. theta energy: -120.264 Dist. restrs. and SS energy: 19.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1889.638093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.638093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.211424 (E_RNA) where: Base-Base interactions energy: -1290.919 where: short stacking energy: -500.065 Base-Backbone interact. energy: 0.682 local terms energy: -609.974408 where: bonds (distance) C4'-P energy: -127.852 bonds (distance) P-C4' energy: -130.133 flat angles C4'-P-C4' energy: -128.680 flat angles P-C4'-P energy: -90.248 tors. eta vs tors. theta energy: -133.062 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2716.060281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.060281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.704682 (E_RNA) where: Base-Base interactions energy: -1870.800 where: short stacking energy: -798.030 Base-Backbone interact. energy: -2.561 local terms energy: -854.343831 where: bonds (distance) C4'-P energy: -148.745 bonds (distance) P-C4' energy: -170.469 flat angles C4'-P-C4' energy: -174.500 flat angles P-C4'-P energy: -124.097 tors. eta vs tors. theta energy: -236.532 Dist. restrs. and SS energy: 11.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2619.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.823461 (E_RNA) where: Base-Base interactions energy: -1802.434 where: short stacking energy: -771.387 Base-Backbone interact. energy: -3.990 local terms energy: -816.399254 where: bonds (distance) C4'-P energy: -156.864 bonds (distance) P-C4' energy: -133.935 flat angles C4'-P-C4' energy: -174.176 flat angles P-C4'-P energy: -126.944 tors. eta vs tors. theta energy: -224.481 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2582.442951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.442951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.118494 (E_RNA) where: Base-Base interactions energy: -1800.225 where: short stacking energy: -797.137 Base-Backbone interact. energy: -5.034 local terms energy: -780.859975 where: bonds (distance) C4'-P energy: -126.294 bonds (distance) P-C4' energy: -136.921 flat angles C4'-P-C4' energy: -165.912 flat angles P-C4'-P energy: -113.667 tors. eta vs tors. theta energy: -238.066 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2445.886188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.781319 (E_RNA) where: Base-Base interactions energy: -1675.094 where: short stacking energy: -722.639 Base-Backbone interact. energy: -3.134 local terms energy: -772.553347 where: bonds (distance) C4'-P energy: -136.316 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -166.225 flat angles P-C4'-P energy: -122.086 tors. eta vs tors. theta energy: -211.562 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2323.505790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.505790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.934077 (E_RNA) where: Base-Base interactions energy: -1612.130 where: short stacking energy: -661.395 Base-Backbone interact. energy: -3.129 local terms energy: -709.675125 where: bonds (distance) C4'-P energy: -147.947 bonds (distance) P-C4' energy: -136.763 flat angles C4'-P-C4' energy: -156.847 flat angles P-C4'-P energy: -94.112 tors. eta vs tors. theta energy: -174.005 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2282.864579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.864579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.888501 (E_RNA) where: Base-Base interactions energy: -1608.601 where: short stacking energy: -696.863 Base-Backbone interact. energy: -2.419 local terms energy: -679.868183 where: bonds (distance) C4'-P energy: -106.067 bonds (distance) P-C4' energy: -134.742 flat angles C4'-P-C4' energy: -144.689 flat angles P-C4'-P energy: -89.132 tors. eta vs tors. theta energy: -205.239 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2154.089774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.089774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.322310 (E_RNA) where: Base-Base interactions energy: -1503.507 where: short stacking energy: -629.403 Base-Backbone interact. energy: -2.739 local terms energy: -657.076451 where: bonds (distance) C4'-P energy: -124.701 bonds (distance) P-C4' energy: -127.886 flat angles C4'-P-C4' energy: -135.590 flat angles P-C4'-P energy: -92.664 tors. eta vs tors. theta energy: -176.234 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2077.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.676603 (E_RNA) where: Base-Base interactions energy: -1439.271 where: short stacking energy: -599.468 Base-Backbone interact. energy: 1.229 local terms energy: -644.634229 where: bonds (distance) C4'-P energy: -122.788 bonds (distance) P-C4' energy: -110.017 flat angles C4'-P-C4' energy: -149.703 flat angles P-C4'-P energy: -99.024 tors. eta vs tors. theta energy: -163.102 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1850.296549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.296549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.669250 (E_RNA) where: Base-Base interactions energy: -1273.629 where: short stacking energy: -503.787 Base-Backbone interact. energy: 4.092 local terms energy: -589.132456 where: bonds (distance) C4'-P energy: -134.554 bonds (distance) P-C4' energy: -141.725 flat angles C4'-P-C4' energy: -123.320 flat angles P-C4'-P energy: -64.891 tors. eta vs tors. theta energy: -124.643 Dist. restrs. and SS energy: 8.373 (S_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: 51 Temperature: 1.350000 Total energy: -1865.175325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.272848 (E_RNA) where: Base-Base interactions energy: -1303.073 where: short stacking energy: -530.144 Base-Backbone interact. energy: -1.303 local terms energy: -575.897080 where: bonds (distance) C4'-P energy: -99.438 bonds (distance) P-C4' energy: -144.878 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -81.534 tors. eta vs tors. theta energy: -122.397 Dist. restrs. and SS energy: 15.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2718.434621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.434621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.501819 (E_RNA) where: Base-Base interactions energy: -1925.196 where: short stacking energy: -807.939 Base-Backbone interact. energy: -4.107 local terms energy: -796.199304 where: bonds (distance) C4'-P energy: -126.858 bonds (distance) P-C4' energy: -145.475 flat angles C4'-P-C4' energy: -176.614 flat angles P-C4'-P energy: -111.979 tors. eta vs tors. theta energy: -235.273 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2651.802115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.802115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.544154 (E_RNA) where: Base-Base interactions energy: -1851.863 where: short stacking energy: -796.184 Base-Backbone interact. energy: -3.996 local terms energy: -798.685298 where: bonds (distance) C4'-P energy: -132.789 bonds (distance) P-C4' energy: -127.664 flat angles C4'-P-C4' energy: -172.382 flat angles P-C4'-P energy: -119.468 tors. eta vs tors. theta energy: -246.382 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2581.903360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.903360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.401362 (E_RNA) where: Base-Base interactions energy: -1790.173 where: short stacking energy: -737.756 Base-Backbone interact. energy: -3.001 local terms energy: -793.227684 where: bonds (distance) C4'-P energy: -147.127 bonds (distance) P-C4' energy: -140.527 flat angles C4'-P-C4' energy: -162.420 flat angles P-C4'-P energy: -111.903 tors. eta vs tors. theta energy: -231.251 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2442.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.561728 (E_RNA) where: Base-Base interactions energy: -1713.949 where: short stacking energy: -715.725 Base-Backbone interact. energy: 1.772 local terms energy: -734.385265 where: bonds (distance) C4'-P energy: -132.758 bonds (distance) P-C4' energy: -127.202 flat angles C4'-P-C4' energy: -161.843 flat angles P-C4'-P energy: -97.204 tors. eta vs tors. theta energy: -215.379 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2282.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.342588 (E_RNA) where: Base-Base interactions energy: -1571.250 where: short stacking energy: -639.969 Base-Backbone interact. energy: -0.204 local terms energy: -713.887965 where: bonds (distance) C4'-P energy: -148.930 bonds (distance) P-C4' energy: -138.871 flat angles C4'-P-C4' energy: -158.020 flat angles P-C4'-P energy: -102.118 tors. eta vs tors. theta energy: -165.950 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2315.539616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.643939 (E_RNA) where: Base-Base interactions energy: -1598.485 where: short stacking energy: -657.186 Base-Backbone interact. energy: -2.562 local terms energy: -725.596875 where: bonds (distance) C4'-P energy: -133.045 bonds (distance) P-C4' energy: -123.496 flat angles C4'-P-C4' energy: -157.732 flat angles P-C4'-P energy: -98.933 tors. eta vs tors. theta energy: -212.390 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2207.502188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.502188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.967642 (E_RNA) where: Base-Base interactions energy: -1541.755 where: short stacking energy: -634.630 Base-Backbone interact. energy: 1.763 local terms energy: -674.975574 where: bonds (distance) C4'-P energy: -134.708 bonds (distance) P-C4' energy: -118.552 flat angles C4'-P-C4' energy: -139.313 flat angles P-C4'-P energy: -107.058 tors. eta vs tors. theta energy: -175.344 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2090.492404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.492404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.915384 (E_RNA) where: Base-Base interactions energy: -1451.416 where: short stacking energy: -608.354 Base-Backbone interact. energy: 0.808 local terms energy: -646.308053 where: bonds (distance) C4'-P energy: -123.050 bonds (distance) P-C4' energy: -136.761 flat angles C4'-P-C4' energy: -143.179 flat angles P-C4'-P energy: -75.052 tors. eta vs tors. theta energy: -168.265 Dist. restrs. and SS energy: 6.423 (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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1984.429966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.429966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.115092 (E_RNA) where: Base-Base interactions energy: -1398.876 where: short stacking energy: -556.094 Base-Backbone interact. energy: -0.385 local terms energy: -590.853620 where: bonds (distance) C4'-P energy: -111.252 bonds (distance) P-C4' energy: -111.573 flat angles C4'-P-C4' energy: -133.465 flat angles P-C4'-P energy: -99.148 tors. eta vs tors. theta energy: -135.416 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1833.588857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.588857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.072089 (E_RNA) where: Base-Base interactions energy: -1288.476 where: short stacking energy: -520.213 Base-Backbone interact. energy: -1.790 local terms energy: -555.806980 where: bonds (distance) C4'-P energy: -111.800 bonds (distance) P-C4' energy: -103.680 flat angles C4'-P-C4' energy: -137.224 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -143.707 Dist. restrs. and SS energy: 12.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2734.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.243045 (E_RNA) where: Base-Base interactions energy: -1879.284 where: short stacking energy: -804.374 Base-Backbone interact. energy: -1.871 local terms energy: -860.088444 where: bonds (distance) C4'-P energy: -166.738 bonds (distance) P-C4' energy: -142.010 flat angles C4'-P-C4' energy: -192.101 flat angles P-C4'-P energy: -117.212 tors. eta vs tors. theta energy: -242.027 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2644.115025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.115025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.301019 (E_RNA) where: Base-Base interactions energy: -1818.122 where: short stacking energy: -766.462 Base-Backbone interact. energy: -1.591 local terms energy: -829.587620 where: bonds (distance) C4'-P energy: -155.755 bonds (distance) P-C4' energy: -158.393 flat angles C4'-P-C4' energy: -163.458 flat angles P-C4'-P energy: -113.467 tors. eta vs tors. theta energy: -238.515 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2540.599322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.599322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.853884 (E_RNA) where: Base-Base interactions energy: -1786.959 where: short stacking energy: -756.299 Base-Backbone interact. energy: -1.347 local terms energy: -755.548301 where: bonds (distance) C4'-P energy: -132.020 bonds (distance) P-C4' energy: -140.260 flat angles C4'-P-C4' energy: -170.091 flat angles P-C4'-P energy: -87.992 tors. eta vs tors. theta energy: -225.185 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2437.424906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.424906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.844846 (E_RNA) where: Base-Base interactions energy: -1671.244 where: short stacking energy: -705.922 Base-Backbone interact. energy: 1.533 local terms energy: -772.133834 where: bonds (distance) C4'-P energy: -149.227 bonds (distance) P-C4' energy: -147.600 flat angles C4'-P-C4' energy: -174.459 flat angles P-C4'-P energy: -98.661 tors. eta vs tors. theta energy: -202.186 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2288.401786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.401786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.305787 (E_RNA) where: Base-Base interactions energy: -1598.106 where: short stacking energy: -651.654 Base-Backbone interact. energy: -4.479 local terms energy: -691.721666 where: bonds (distance) C4'-P energy: -129.761 bonds (distance) P-C4' energy: -142.485 flat angles C4'-P-C4' energy: -145.243 flat angles P-C4'-P energy: -99.747 tors. eta vs tors. theta energy: -174.486 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2272.388304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.388304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.106552 (E_RNA) where: Base-Base interactions energy: -1594.125 where: short stacking energy: -654.987 Base-Backbone interact. energy: -2.984 local terms energy: -686.997339 where: bonds (distance) C4'-P energy: -119.466 bonds (distance) P-C4' energy: -135.541 flat angles C4'-P-C4' energy: -140.148 flat angles P-C4'-P energy: -105.494 tors. eta vs tors. theta energy: -186.349 Dist. restrs. and SS energy: 11.718 (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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2187.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.724435 (E_RNA) where: Base-Base interactions energy: -1501.258 where: short stacking energy: -623.895 Base-Backbone interact. energy: -2.439 local terms energy: -690.027218 where: bonds (distance) C4'-P energy: -131.896 bonds (distance) P-C4' energy: -159.452 flat angles C4'-P-C4' energy: -141.161 flat angles P-C4'-P energy: -79.868 tors. eta vs tors. theta energy: -177.651 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2092.564435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.564435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.430570 (E_RNA) where: Base-Base interactions energy: -1441.105 where: short stacking energy: -560.442 Base-Backbone interact. energy: -3.151 local terms energy: -656.174906 where: bonds (distance) C4'-P energy: -119.501 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -158.981 flat angles P-C4'-P energy: -72.838 tors. eta vs tors. theta energy: -175.429 Dist. restrs. and SS energy: 7.866 (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: 53 Temperature: 1.300000 Total energy: -1935.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.439815 (E_RNA) where: Base-Base interactions energy: -1370.440 where: short stacking energy: -555.426 Base-Backbone interact. energy: 2.479 local terms energy: -572.478773 where: bonds (distance) C4'-P energy: -108.550 bonds (distance) P-C4' energy: -128.845 flat angles C4'-P-C4' energy: -127.167 flat angles P-C4'-P energy: -68.475 tors. eta vs tors. theta energy: -139.443 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1866.431722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.431722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.802755 (E_RNA) where: Base-Base interactions energy: -1333.986 where: short stacking energy: -523.049 Base-Backbone interact. energy: -2.519 local terms energy: -547.297409 where: bonds (distance) C4'-P energy: -104.762 bonds (distance) P-C4' energy: -109.664 flat angles C4'-P-C4' energy: -121.990 flat angles P-C4'-P energy: -81.306 tors. eta vs tors. theta energy: -129.575 Dist. restrs. and SS energy: 17.371 (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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2718.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.410834 (E_RNA) where: Base-Base interactions energy: -1894.548 where: short stacking energy: -815.792 Base-Backbone interact. energy: -3.396 local terms energy: -830.466395 where: bonds (distance) C4'-P energy: -149.232 bonds (distance) P-C4' energy: -147.336 flat angles C4'-P-C4' energy: -178.538 flat angles P-C4'-P energy: -116.046 tors. eta vs tors. theta energy: -239.315 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2643.995793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.995793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.325911 (E_RNA) where: Base-Base interactions energy: -1824.711 where: short stacking energy: -776.924 Base-Backbone interact. energy: -2.964 local terms energy: -820.650044 where: bonds (distance) C4'-P energy: -150.184 bonds (distance) P-C4' energy: -152.139 flat angles C4'-P-C4' energy: -172.366 flat angles P-C4'-P energy: -109.340 tors. eta vs tors. theta energy: -236.622 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2535.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.884108 (E_RNA) where: Base-Base interactions energy: -1770.834 where: short stacking energy: -768.454 Base-Backbone interact. energy: -4.913 local terms energy: -762.137366 where: bonds (distance) C4'-P energy: -138.304 bonds (distance) P-C4' energy: -141.250 flat angles C4'-P-C4' energy: -167.377 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -215.963 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: 54 Temperature: 1.050000 Total energy: -2420.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.046166 (E_RNA) where: Base-Base interactions energy: -1664.633 where: short stacking energy: -716.547 Base-Backbone interact. energy: -2.269 local terms energy: -758.144247 where: bonds (distance) C4'-P energy: -142.048 bonds (distance) P-C4' energy: -124.608 flat angles C4'-P-C4' energy: -168.034 flat angles P-C4'-P energy: -103.991 tors. eta vs tors. theta energy: -219.463 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2319.921002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.921002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.022414 (E_RNA) where: Base-Base interactions energy: -1637.893 where: short stacking energy: -664.165 Base-Backbone interact. energy: 1.170 local terms energy: -688.298862 where: bonds (distance) C4'-P energy: -124.137 bonds (distance) P-C4' energy: -146.791 flat angles C4'-P-C4' energy: -149.160 flat angles P-C4'-P energy: -91.185 tors. eta vs tors. theta energy: -177.026 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2287.804947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.804947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.454938 (E_RNA) where: Base-Base interactions energy: -1590.282 where: short stacking energy: -662.330 Base-Backbone interact. energy: -5.004 local terms energy: -703.168452 where: bonds (distance) C4'-P energy: -141.375 bonds (distance) P-C4' energy: -129.566 flat angles C4'-P-C4' energy: -139.570 flat angles P-C4'-P energy: -106.754 tors. eta vs tors. theta energy: -185.903 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2143.809304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.809304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.803065 (E_RNA) where: Base-Base interactions energy: -1494.006 where: short stacking energy: -619.174 Base-Backbone interact. energy: -0.374 local terms energy: -655.423154 where: bonds (distance) C4'-P energy: -115.423 bonds (distance) P-C4' energy: -143.220 flat angles C4'-P-C4' energy: -147.725 flat angles P-C4'-P energy: -90.968 tors. eta vs tors. theta energy: -158.087 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2098.551338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.551338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.325398 (E_RNA) where: Base-Base interactions energy: -1453.902 where: short stacking energy: -608.912 Base-Backbone interact. energy: -0.142 local terms energy: -654.281982 where: bonds (distance) C4'-P energy: -137.078 bonds (distance) P-C4' energy: -111.560 flat angles C4'-P-C4' energy: -138.933 flat angles P-C4'-P energy: -97.223 tors. eta vs tors. theta energy: -169.487 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1962.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.601430 (E_RNA) where: Base-Base interactions energy: -1385.428 where: short stacking energy: -530.993 Base-Backbone interact. energy: 2.348 local terms energy: -594.521988 where: bonds (distance) C4'-P energy: -117.684 bonds (distance) P-C4' energy: -122.369 flat angles C4'-P-C4' energy: -127.118 flat angles P-C4'-P energy: -88.779 tors. eta vs tors. theta energy: -138.572 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1820.289564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.289564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.368581 (E_RNA) where: Base-Base interactions energy: -1318.641 where: short stacking energy: -549.213 Base-Backbone interact. energy: 2.356 local terms energy: -525.084012 where: bonds (distance) C4'-P energy: -111.009 bonds (distance) P-C4' energy: -88.993 flat angles C4'-P-C4' energy: -112.208 flat angles P-C4'-P energy: -76.839 tors. eta vs tors. theta energy: -136.035 Dist. restrs. and SS energy: 21.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2728.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.910407 (E_RNA) where: Base-Base interactions energy: -1897.275 where: short stacking energy: -806.008 Base-Backbone interact. energy: -0.595 local terms energy: -838.040254 where: bonds (distance) C4'-P energy: -147.336 bonds (distance) P-C4' energy: -149.570 flat angles C4'-P-C4' energy: -182.581 flat angles P-C4'-P energy: -125.293 tors. eta vs tors. theta energy: -233.261 Dist. restrs. and SS energy: 7.906 (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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2657.651452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.651452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.849006 (E_RNA) where: Base-Base interactions energy: -1835.109 where: short stacking energy: -794.637 Base-Backbone interact. energy: -3.470 local terms energy: -823.269922 where: bonds (distance) C4'-P energy: -153.523 bonds (distance) P-C4' energy: -132.935 flat angles C4'-P-C4' energy: -181.084 flat angles P-C4'-P energy: -115.113 tors. eta vs tors. theta energy: -240.614 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2528.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.189809 (E_RNA) where: Base-Base interactions energy: -1759.606 where: short stacking energy: -745.222 Base-Backbone interact. energy: -4.866 local terms energy: -766.718402 where: bonds (distance) C4'-P energy: -123.448 bonds (distance) P-C4' energy: -135.537 flat angles C4'-P-C4' energy: -168.093 flat angles P-C4'-P energy: -116.454 tors. eta vs tors. theta energy: -223.187 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2444.490035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.490035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.669782 (E_RNA) where: Base-Base interactions energy: -1673.584 where: short stacking energy: -737.772 Base-Backbone interact. energy: -3.125 local terms energy: -771.961371 where: bonds (distance) C4'-P energy: -142.835 bonds (distance) P-C4' energy: -144.250 flat angles C4'-P-C4' energy: -159.219 flat angles P-C4'-P energy: -114.488 tors. eta vs tors. theta energy: -211.169 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2329.090405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.090405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.067675 (E_RNA) where: Base-Base interactions energy: -1628.371 where: short stacking energy: -670.152 Base-Backbone interact. energy: -1.486 local terms energy: -709.210238 where: bonds (distance) C4'-P energy: -136.370 bonds (distance) P-C4' energy: -133.630 flat angles C4'-P-C4' energy: -154.427 flat angles P-C4'-P energy: -95.152 tors. eta vs tors. theta energy: -189.631 Dist. restrs. and SS energy: 9.977 (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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2332.927217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.927217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.308521 (E_RNA) where: Base-Base interactions energy: -1615.925 where: short stacking energy: -673.231 Base-Backbone interact. energy: -2.408 local terms energy: -719.975958 where: bonds (distance) C4'-P energy: -138.172 bonds (distance) P-C4' energy: -128.209 flat angles C4'-P-C4' energy: -155.727 flat angles P-C4'-P energy: -98.151 tors. eta vs tors. theta energy: -199.717 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2175.161243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.161243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.791402 (E_RNA) where: Base-Base interactions energy: -1517.037 where: short stacking energy: -603.209 Base-Backbone interact. energy: -5.107 local terms energy: -661.647536 where: bonds (distance) C4'-P energy: -130.479 bonds (distance) P-C4' energy: -136.726 flat angles C4'-P-C4' energy: -140.513 flat angles P-C4'-P energy: -86.413 tors. eta vs tors. theta energy: -167.517 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2075.852686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.852686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.524935 (E_RNA) where: Base-Base interactions energy: -1440.549 where: short stacking energy: -584.155 Base-Backbone interact. energy: 0.925 local terms energy: -646.900695 where: bonds (distance) C4'-P energy: -127.404 bonds (distance) P-C4' energy: -119.350 flat angles C4'-P-C4' energy: -136.178 flat angles P-C4'-P energy: -94.714 tors. eta vs tors. theta energy: -169.254 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1934.443921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.443921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.496697 (E_RNA) where: Base-Base interactions energy: -1361.949 where: short stacking energy: -555.057 Base-Backbone interact. energy: -2.574 local terms energy: -578.973185 where: bonds (distance) C4'-P energy: -104.795 bonds (distance) P-C4' energy: -123.055 flat angles C4'-P-C4' energy: -123.715 flat angles P-C4'-P energy: -88.810 tors. eta vs tors. theta energy: -138.598 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1804.366028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.366028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.382001 (E_RNA) where: Base-Base interactions energy: -1250.815 where: short stacking energy: -480.540 Base-Backbone interact. energy: 0.088 local terms energy: -579.654314 where: bonds (distance) C4'-P energy: -111.500 bonds (distance) P-C4' energy: -140.478 flat angles C4'-P-C4' energy: -130.373 flat angles P-C4'-P energy: -80.942 tors. eta vs tors. theta energy: -116.362 Dist. restrs. and SS energy: 26.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2729.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.019746 (E_RNA) where: Base-Base interactions energy: -1906.320 where: short stacking energy: -812.621 Base-Backbone interact. energy: -0.218 local terms energy: -830.482442 where: bonds (distance) C4'-P energy: -147.708 bonds (distance) P-C4' energy: -142.531 flat angles C4'-P-C4' energy: -176.187 flat angles P-C4'-P energy: -122.161 tors. eta vs tors. theta energy: -241.895 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2666.713755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.348801 (E_RNA) where: Base-Base interactions energy: -1852.090 where: short stacking energy: -802.846 Base-Backbone interact. energy: -2.904 local terms energy: -815.355206 where: bonds (distance) C4'-P energy: -140.159 bonds (distance) P-C4' energy: -161.325 flat angles C4'-P-C4' energy: -162.582 flat angles P-C4'-P energy: -103.872 tors. eta vs tors. theta energy: -247.417 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2527.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.353647 (E_RNA) where: Base-Base interactions energy: -1736.064 where: short stacking energy: -745.720 Base-Backbone interact. energy: -0.864 local terms energy: -792.425277 where: bonds (distance) C4'-P energy: -136.440 bonds (distance) P-C4' energy: -147.590 flat angles C4'-P-C4' energy: -165.090 flat angles P-C4'-P energy: -125.651 tors. eta vs tors. theta energy: -217.654 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2471.717410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.717410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.532906 (E_RNA) where: Base-Base interactions energy: -1718.144 where: short stacking energy: -754.479 Base-Backbone interact. energy: -0.794 local terms energy: -754.594983 where: bonds (distance) C4'-P energy: -109.539 bonds (distance) P-C4' energy: -140.420 flat angles C4'-P-C4' energy: -172.323 flat angles P-C4'-P energy: -115.628 tors. eta vs tors. theta energy: -216.685 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2428.263879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.263879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.000037 (E_RNA) where: Base-Base interactions energy: -1669.268 where: short stacking energy: -709.301 Base-Backbone interact. energy: -2.688 local terms energy: -760.043372 where: bonds (distance) C4'-P energy: -153.440 bonds (distance) P-C4' energy: -141.690 flat angles C4'-P-C4' energy: -150.678 flat angles P-C4'-P energy: -97.711 tors. eta vs tors. theta energy: -216.524 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2257.642592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.642592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.433811 (E_RNA) where: Base-Base interactions energy: -1630.512 where: short stacking energy: -671.684 Base-Backbone interact. energy: 2.885 local terms energy: -634.806520 where: bonds (distance) C4'-P energy: -107.755 bonds (distance) P-C4' energy: -116.931 flat angles C4'-P-C4' energy: -151.147 flat angles P-C4'-P energy: -78.070 tors. eta vs tors. theta energy: -180.904 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2193.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.426510 (E_RNA) where: Base-Base interactions energy: -1539.461 where: short stacking energy: -585.805 Base-Backbone interact. energy: -5.172 local terms energy: -654.793562 where: bonds (distance) C4'-P energy: -125.730 bonds (distance) P-C4' energy: -144.884 flat angles C4'-P-C4' energy: -133.593 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -166.629 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2046.534047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.534047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.620505 (E_RNA) where: Base-Base interactions energy: -1453.101 where: short stacking energy: -596.260 Base-Backbone interact. energy: 0.812 local terms energy: -611.331553 where: bonds (distance) C4'-P energy: -115.535 bonds (distance) P-C4' energy: -133.550 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -88.892 tors. eta vs tors. theta energy: -152.066 Dist. restrs. and SS energy: 17.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1998.548259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.548259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.023297 (E_RNA) where: Base-Base interactions energy: -1373.505 where: short stacking energy: -567.653 Base-Backbone interact. energy: -0.916 local terms energy: -637.601828 where: bonds (distance) C4'-P energy: -120.000 bonds (distance) P-C4' energy: -135.255 flat angles C4'-P-C4' energy: -140.271 flat angles P-C4'-P energy: -91.910 tors. eta vs tors. theta energy: -150.166 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1891.934330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.934330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.113411 (E_RNA) where: Base-Base interactions energy: -1339.435 where: short stacking energy: -525.965 Base-Backbone interact. energy: -3.581 local terms energy: -562.097505 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -144.642 flat angles C4'-P-C4' energy: -110.577 flat angles P-C4'-P energy: -59.926 tors. eta vs tors. theta energy: -144.875 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2714.636955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.636955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.105420 (E_RNA) where: Base-Base interactions energy: -1867.078 where: short stacking energy: -826.481 Base-Backbone interact. energy: 0.372 local terms energy: -857.399641 where: bonds (distance) C4'-P energy: -162.949 bonds (distance) P-C4' energy: -150.418 flat angles C4'-P-C4' energy: -185.230 flat angles P-C4'-P energy: -114.606 tors. eta vs tors. theta energy: -244.197 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2651.853349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.853349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.010798 (E_RNA) where: Base-Base interactions energy: -1805.855 where: short stacking energy: -788.793 Base-Backbone interact. energy: -4.297 local terms energy: -848.859503 where: bonds (distance) C4'-P energy: -155.067 bonds (distance) P-C4' energy: -149.450 flat angles C4'-P-C4' energy: -177.226 flat angles P-C4'-P energy: -120.384 tors. eta vs tors. theta energy: -246.732 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2557.018008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.018008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.513421 (E_RNA) where: Base-Base interactions energy: -1746.664 where: short stacking energy: -745.285 Base-Backbone interact. energy: -3.063 local terms energy: -810.786011 where: bonds (distance) C4'-P energy: -143.448 bonds (distance) P-C4' energy: -141.391 flat angles C4'-P-C4' energy: -180.388 flat angles P-C4'-P energy: -126.645 tors. eta vs tors. theta energy: -218.913 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2465.934020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.934020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.784831 (E_RNA) where: Base-Base interactions energy: -1710.962 where: short stacking energy: -714.912 Base-Backbone interact. energy: -3.055 local terms energy: -755.767541 where: bonds (distance) C4'-P energy: -135.248 bonds (distance) P-C4' energy: -134.038 flat angles C4'-P-C4' energy: -169.097 flat angles P-C4'-P energy: -96.504 tors. eta vs tors. theta energy: -220.881 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2416.845993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.845993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.762997 (E_RNA) where: Base-Base interactions energy: -1687.022 where: short stacking energy: -726.423 Base-Backbone interact. energy: -5.856 local terms energy: -726.884859 where: bonds (distance) C4'-P energy: -128.666 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -159.060 flat angles P-C4'-P energy: -110.664 tors. eta vs tors. theta energy: -214.848 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2314.892148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.892148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.910474 (E_RNA) where: Base-Base interactions energy: -1601.742 where: short stacking energy: -675.889 Base-Backbone interact. energy: 0.417 local terms energy: -722.585270 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -148.124 flat angles C4'-P-C4' energy: -152.723 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -180.693 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2167.302982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.302982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.228762 (E_RNA) where: Base-Base interactions energy: -1497.830 where: short stacking energy: -618.750 Base-Backbone interact. energy: -2.735 local terms energy: -673.663651 where: bonds (distance) C4'-P energy: -117.329 bonds (distance) P-C4' energy: -137.860 flat angles C4'-P-C4' energy: -137.329 flat angles P-C4'-P energy: -111.463 tors. eta vs tors. theta energy: -169.682 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2022.864041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.864041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.654773 (E_RNA) where: Base-Base interactions energy: -1421.088 where: short stacking energy: -570.108 Base-Backbone interact. energy: -2.146 local terms energy: -612.420533 where: bonds (distance) C4'-P energy: -128.446 bonds (distance) P-C4' energy: -125.041 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -83.312 tors. eta vs tors. theta energy: -151.108 Dist. restrs. and SS energy: 12.791 (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: 57 Temperature: 1.300000 Total energy: -1926.365222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.365222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.515641 (E_RNA) where: Base-Base interactions energy: -1361.049 where: short stacking energy: -561.143 Base-Backbone interact. energy: -3.651 local terms energy: -569.815657 where: bonds (distance) C4'-P energy: -102.888 bonds (distance) P-C4' energy: -134.962 flat angles C4'-P-C4' energy: -107.324 flat angles P-C4'-P energy: -77.808 tors. eta vs tors. theta energy: -146.833 Dist. restrs. and SS energy: 8.150 (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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1857.723780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.723780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.820519 (E_RNA) where: Base-Base interactions energy: -1343.607 where: short stacking energy: -534.837 Base-Backbone interact. energy: -3.094 local terms energy: -533.119149 where: bonds (distance) C4'-P energy: -97.316 bonds (distance) P-C4' energy: -131.211 flat angles C4'-P-C4' energy: -112.241 flat angles P-C4'-P energy: -68.203 tors. eta vs tors. theta energy: -124.149 Dist. restrs. and SS energy: 22.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2703.255946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.255946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.447014 (E_RNA) where: Base-Base interactions energy: -1873.588 where: short stacking energy: -828.306 Base-Backbone interact. energy: -1.869 local terms energy: -837.989988 where: bonds (distance) C4'-P energy: -142.721 bonds (distance) P-C4' energy: -159.590 flat angles C4'-P-C4' energy: -187.455 flat angles P-C4'-P energy: -114.409 tors. eta vs tors. theta energy: -233.814 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: 58 Temperature: 0.950000 Total energy: -2651.326308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.326308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.427227 (E_RNA) where: Base-Base interactions energy: -1823.058 where: short stacking energy: -785.137 Base-Backbone interact. energy: -1.866 local terms energy: -830.503168 where: bonds (distance) C4'-P energy: -142.791 bonds (distance) P-C4' energy: -150.568 flat angles C4'-P-C4' energy: -174.774 flat angles P-C4'-P energy: -121.720 tors. eta vs tors. theta energy: -240.650 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2511.481710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.481710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.684051 (E_RNA) where: Base-Base interactions energy: -1751.354 where: short stacking energy: -748.049 Base-Backbone interact. energy: -1.829 local terms energy: -760.500629 where: bonds (distance) C4'-P energy: -134.015 bonds (distance) P-C4' energy: -134.071 flat angles C4'-P-C4' energy: -166.219 flat angles P-C4'-P energy: -116.970 tors. eta vs tors. theta energy: -209.225 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2421.886145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.886145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.240372 (E_RNA) where: Base-Base interactions energy: -1668.326 where: short stacking energy: -692.596 Base-Backbone interact. energy: -1.359 local terms energy: -755.555173 where: bonds (distance) C4'-P energy: -147.920 bonds (distance) P-C4' energy: -146.881 flat angles C4'-P-C4' energy: -150.201 flat angles P-C4'-P energy: -108.197 tors. eta vs tors. theta energy: -202.357 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2445.667754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.667754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.955662 (E_RNA) where: Base-Base interactions energy: -1687.964 where: short stacking energy: -703.965 Base-Backbone interact. energy: -3.647 local terms energy: -756.344456 where: bonds (distance) C4'-P energy: -132.909 bonds (distance) P-C4' energy: -152.745 flat angles C4'-P-C4' energy: -164.488 flat angles P-C4'-P energy: -100.413 tors. eta vs tors. theta energy: -205.789 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2255.259434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.259434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.988866 (E_RNA) where: Base-Base interactions energy: -1571.505 where: short stacking energy: -636.864 Base-Backbone interact. energy: -0.476 local terms energy: -686.008285 where: bonds (distance) C4'-P energy: -147.072 bonds (distance) P-C4' energy: -122.403 flat angles C4'-P-C4' energy: -142.714 flat angles P-C4'-P energy: -94.858 tors. eta vs tors. theta energy: -178.961 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2162.294054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.294054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.189759 (E_RNA) where: Base-Base interactions energy: -1493.636 where: short stacking energy: -623.731 Base-Backbone interact. energy: -2.127 local terms energy: -672.426891 where: bonds (distance) C4'-P energy: -129.297 bonds (distance) P-C4' energy: -136.533 flat angles C4'-P-C4' energy: -144.904 flat angles P-C4'-P energy: -91.922 tors. eta vs tors. theta energy: -169.771 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2016.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.358749 (E_RNA) where: Base-Base interactions energy: -1439.172 where: short stacking energy: -578.544 Base-Backbone interact. energy: 1.753 local terms energy: -586.939941 where: bonds (distance) C4'-P energy: -130.858 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -135.207 flat angles P-C4'-P energy: -66.979 tors. eta vs tors. theta energy: -139.226 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1914.235177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.235177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.393345 (E_RNA) where: Base-Base interactions energy: -1342.336 where: short stacking energy: -521.168 Base-Backbone interact. energy: -0.309 local terms energy: -585.747756 where: bonds (distance) C4'-P energy: -114.666 bonds (distance) P-C4' energy: -123.851 flat angles C4'-P-C4' energy: -127.802 flat angles P-C4'-P energy: -89.779 tors. eta vs tors. theta energy: -129.650 Dist. restrs. and SS energy: 14.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1911.310707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.310707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.159520 (E_RNA) where: Base-Base interactions energy: -1330.770 where: short stacking energy: -532.064 Base-Backbone interact. energy: 1.602 local terms energy: -587.992125 where: bonds (distance) C4'-P energy: -101.872 bonds (distance) P-C4' energy: -112.641 flat angles C4'-P-C4' energy: -144.989 flat angles P-C4'-P energy: -78.353 tors. eta vs tors. theta energy: -150.136 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2699.178510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.178510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.209021 (E_RNA) where: Base-Base interactions energy: -1905.921 where: short stacking energy: -813.166 Base-Backbone interact. energy: -2.750 local terms energy: -801.537884 where: bonds (distance) C4'-P energy: -132.036 bonds (distance) P-C4' energy: -149.427 flat angles C4'-P-C4' energy: -167.604 flat angles P-C4'-P energy: -115.606 tors. eta vs tors. theta energy: -236.864 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2621.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.741107 (E_RNA) where: Base-Base interactions energy: -1823.326 where: short stacking energy: -776.752 Base-Backbone interact. energy: -5.164 local terms energy: -796.251089 where: bonds (distance) C4'-P energy: -143.880 bonds (distance) P-C4' energy: -130.817 flat angles C4'-P-C4' energy: -170.457 flat angles P-C4'-P energy: -110.238 tors. eta vs tors. theta energy: -240.859 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2568.747222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.747222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.833812 (E_RNA) where: Base-Base interactions energy: -1777.699 where: short stacking energy: -779.083 Base-Backbone interact. energy: -1.152 local terms energy: -793.983308 where: bonds (distance) C4'-P energy: -130.463 bonds (distance) P-C4' energy: -152.464 flat angles C4'-P-C4' energy: -171.287 flat angles P-C4'-P energy: -103.801 tors. eta vs tors. theta energy: -235.968 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2492.903018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.903018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.450208 (E_RNA) where: Base-Base interactions energy: -1737.506 where: short stacking energy: -741.637 Base-Backbone interact. energy: -0.565 local terms energy: -757.379440 where: bonds (distance) C4'-P energy: -134.391 bonds (distance) P-C4' energy: -162.129 flat angles C4'-P-C4' energy: -145.933 flat angles P-C4'-P energy: -103.750 tors. eta vs tors. theta energy: -211.176 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2394.024641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.024641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.825703 (E_RNA) where: Base-Base interactions energy: -1663.232 where: short stacking energy: -726.016 Base-Backbone interact. energy: -3.255 local terms energy: -730.338952 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -151.742 flat angles C4'-P-C4' energy: -143.058 flat angles P-C4'-P energy: -111.373 tors. eta vs tors. theta energy: -211.203 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2213.654731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.654731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.501578 (E_RNA) where: Base-Base interactions energy: -1536.452 where: short stacking energy: -625.040 Base-Backbone interact. energy: 1.762 local terms energy: -680.810829 where: bonds (distance) C4'-P energy: -142.489 bonds (distance) P-C4' energy: -127.288 flat angles C4'-P-C4' energy: -141.732 flat angles P-C4'-P energy: -110.316 tors. eta vs tors. theta energy: -158.986 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2195.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.360523 (E_RNA) where: Base-Base interactions energy: -1525.033 where: short stacking energy: -622.057 Base-Backbone interact. energy: -5.023 local terms energy: -676.304589 where: bonds (distance) C4'-P energy: -119.527 bonds (distance) P-C4' energy: -141.768 flat angles C4'-P-C4' energy: -146.938 flat angles P-C4'-P energy: -99.647 tors. eta vs tors. theta energy: -168.424 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1985.022274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.022274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.380792 (E_RNA) where: Base-Base interactions energy: -1392.324 where: short stacking energy: -547.517 Base-Backbone interact. energy: -3.750 local terms energy: -600.306975 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -118.556 flat angles C4'-P-C4' energy: -120.011 flat angles P-C4'-P energy: -83.133 tors. eta vs tors. theta energy: -142.768 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1955.898747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.898747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.838938 (E_RNA) where: Base-Base interactions energy: -1367.669 where: short stacking energy: -535.533 Base-Backbone interact. energy: -3.541 local terms energy: -593.628486 where: bonds (distance) C4'-P energy: -129.336 bonds (distance) P-C4' energy: -101.968 flat angles C4'-P-C4' energy: -148.074 flat angles P-C4'-P energy: -70.190 tors. eta vs tors. theta energy: -144.060 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1904.020371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.020371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.838737 (E_RNA) where: Base-Base interactions energy: -1309.340 where: short stacking energy: -521.056 Base-Backbone interact. energy: 2.407 local terms energy: -607.905702 where: bonds (distance) C4'-P energy: -113.700 bonds (distance) P-C4' energy: -120.460 flat angles C4'-P-C4' energy: -150.418 flat angles P-C4'-P energy: -88.239 tors. eta vs tors. theta energy: -135.088 Dist. restrs. and SS energy: 10.818 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2728.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.610683 (E_RNA) where: Base-Base interactions energy: -1920.135 where: short stacking energy: -823.550 Base-Backbone interact. energy: -5.162 local terms energy: -812.313661 where: bonds (distance) C4'-P energy: -146.142 bonds (distance) P-C4' energy: -145.363 flat angles C4'-P-C4' energy: -175.350 flat angles P-C4'-P energy: -108.704 tors. eta vs tors. theta energy: -236.755 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2641.977119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.977119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.997129 (E_RNA) where: Base-Base interactions energy: -1835.283 where: short stacking energy: -774.484 Base-Backbone interact. energy: -2.745 local terms energy: -808.968622 where: bonds (distance) C4'-P energy: -145.354 bonds (distance) P-C4' energy: -141.056 flat angles C4'-P-C4' energy: -169.961 flat angles P-C4'-P energy: -108.288 tors. eta vs tors. theta energy: -244.310 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2594.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.744637 (E_RNA) where: Base-Base interactions energy: -1792.155 where: short stacking energy: -763.259 Base-Backbone interact. energy: 2.521 local terms energy: -807.110351 where: bonds (distance) C4'-P energy: -139.049 bonds (distance) P-C4' energy: -150.244 flat angles C4'-P-C4' energy: -182.982 flat angles P-C4'-P energy: -115.901 tors. eta vs tors. theta energy: -218.935 Dist. restrs. and SS energy: 2.675 (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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2464.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.936086 (E_RNA) where: Base-Base interactions energy: -1707.168 where: short stacking energy: -715.565 Base-Backbone interact. energy: -1.171 local terms energy: -759.597084 where: bonds (distance) C4'-P energy: -138.636 bonds (distance) P-C4' energy: -150.566 flat angles C4'-P-C4' energy: -157.711 flat angles P-C4'-P energy: -110.141 tors. eta vs tors. theta energy: -202.543 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2407.156587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.156587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.540165 (E_RNA) where: Base-Base interactions energy: -1672.587 where: short stacking energy: -702.891 Base-Backbone interact. energy: -1.300 local terms energy: -737.653489 where: bonds (distance) C4'-P energy: -124.996 bonds (distance) P-C4' energy: -131.890 flat angles C4'-P-C4' energy: -168.435 flat angles P-C4'-P energy: -105.224 tors. eta vs tors. theta energy: -207.109 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2229.868126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.868126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.767737 (E_RNA) where: Base-Base interactions energy: -1572.872 where: short stacking energy: -631.830 Base-Backbone interact. energy: 1.950 local terms energy: -661.845083 where: bonds (distance) C4'-P energy: -138.392 bonds (distance) P-C4' energy: -108.129 flat angles C4'-P-C4' energy: -151.306 flat angles P-C4'-P energy: -93.022 tors. eta vs tors. theta energy: -170.996 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2157.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.437577 (E_RNA) where: Base-Base interactions energy: -1497.052 where: short stacking energy: -619.440 Base-Backbone interact. energy: -1.975 local terms energy: -664.410903 where: bonds (distance) C4'-P energy: -128.401 bonds (distance) P-C4' energy: -144.597 flat angles C4'-P-C4' energy: -142.962 flat angles P-C4'-P energy: -86.691 tors. eta vs tors. theta energy: -161.760 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2033.454091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.454091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.177715 (E_RNA) where: Base-Base interactions energy: -1417.145 where: short stacking energy: -570.724 Base-Backbone interact. energy: -3.219 local terms energy: -621.813061 where: bonds (distance) C4'-P energy: -133.948 bonds (distance) P-C4' energy: -110.066 flat angles C4'-P-C4' energy: -146.410 flat angles P-C4'-P energy: -92.475 tors. eta vs tors. theta energy: -138.914 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1925.256610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.256610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.440035 (E_RNA) where: Base-Base interactions energy: -1344.332 where: short stacking energy: -526.942 Base-Backbone interact. energy: 0.926 local terms energy: -591.033867 where: bonds (distance) C4'-P energy: -105.621 bonds (distance) P-C4' energy: -129.197 flat angles C4'-P-C4' energy: -142.904 flat angles P-C4'-P energy: -70.679 tors. eta vs tors. theta energy: -142.633 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1907.957019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.957019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.165958 (E_RNA) where: Base-Base interactions energy: -1348.096 where: short stacking energy: -537.199 Base-Backbone interact. energy: 5.198 local terms energy: -573.268383 where: bonds (distance) C4'-P energy: -104.637 bonds (distance) P-C4' energy: -126.067 flat angles C4'-P-C4' energy: -122.463 flat angles P-C4'-P energy: -88.988 tors. eta vs tors. theta energy: -131.114 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2731.240493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.240493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.515529 (E_RNA) where: Base-Base interactions energy: -1896.217 where: short stacking energy: -810.606 Base-Backbone interact. energy: 3.381 local terms energy: -848.679857 where: bonds (distance) C4'-P energy: -140.589 bonds (distance) P-C4' energy: -158.822 flat angles C4'-P-C4' energy: -180.790 flat angles P-C4'-P energy: -112.055 tors. eta vs tors. theta energy: -256.424 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2666.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.062265 (E_RNA) where: Base-Base interactions energy: -1842.411 where: short stacking energy: -794.632 Base-Backbone interact. energy: -2.274 local terms energy: -826.377405 where: bonds (distance) C4'-P energy: -142.376 bonds (distance) P-C4' energy: -152.211 flat angles C4'-P-C4' energy: -175.715 flat angles P-C4'-P energy: -112.471 tors. eta vs tors. theta energy: -243.605 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2580.595688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.595688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.280398 (E_RNA) where: Base-Base interactions energy: -1782.599 where: short stacking energy: -773.815 Base-Backbone interact. energy: -2.284 local terms energy: -797.397480 where: bonds (distance) C4'-P energy: -150.944 bonds (distance) P-C4' energy: -133.104 flat angles C4'-P-C4' energy: -166.728 flat angles P-C4'-P energy: -117.107 tors. eta vs tors. theta energy: -229.515 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2462.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.728260 (E_RNA) where: Base-Base interactions energy: -1706.029 where: short stacking energy: -696.612 Base-Backbone interact. energy: -3.773 local terms energy: -755.926165 where: bonds (distance) C4'-P energy: -150.928 bonds (distance) P-C4' energy: -121.717 flat angles C4'-P-C4' energy: -171.491 flat angles P-C4'-P energy: -111.298 tors. eta vs tors. theta energy: -200.493 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2357.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.759306 (E_RNA) where: Base-Base interactions energy: -1621.103 where: short stacking energy: -700.059 Base-Backbone interact. energy: -4.717 local terms energy: -733.938544 where: bonds (distance) C4'-P energy: -126.562 bonds (distance) P-C4' energy: -133.946 flat angles C4'-P-C4' energy: -160.170 flat angles P-C4'-P energy: -105.205 tors. eta vs tors. theta energy: -208.055 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2255.514081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.514081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.594655 (E_RNA) where: Base-Base interactions energy: -1545.669 where: short stacking energy: -649.572 Base-Backbone interact. energy: -0.852 local terms energy: -721.073493 where: bonds (distance) C4'-P energy: -124.934 bonds (distance) P-C4' energy: -152.376 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -108.946 tors. eta vs tors. theta energy: -194.542 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2160.074694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.409535 (E_RNA) where: Base-Base interactions energy: -1537.060 where: short stacking energy: -628.924 Base-Backbone interact. energy: 0.435 local terms energy: -629.784558 where: bonds (distance) C4'-P energy: -116.510 bonds (distance) P-C4' energy: -135.240 flat angles C4'-P-C4' energy: -136.000 flat angles P-C4'-P energy: -83.199 tors. eta vs tors. theta energy: -158.835 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2033.920279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.920279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.826667 (E_RNA) where: Base-Base interactions energy: -1436.586 where: short stacking energy: -568.362 Base-Backbone interact. energy: 1.493 local terms energy: -605.732847 where: bonds (distance) C4'-P energy: -113.950 bonds (distance) P-C4' energy: -124.458 flat angles C4'-P-C4' energy: -125.706 flat angles P-C4'-P energy: -85.572 tors. eta vs tors. theta energy: -156.048 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1953.299618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.299618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.660331 (E_RNA) where: Base-Base interactions energy: -1346.780 where: short stacking energy: -551.019 Base-Backbone interact. energy: 4.592 local terms energy: -625.472277 where: bonds (distance) C4'-P energy: -118.042 bonds (distance) P-C4' energy: -143.545 flat angles C4'-P-C4' energy: -142.330 flat angles P-C4'-P energy: -69.552 tors. eta vs tors. theta energy: -152.002 Dist. restrs. and SS energy: 14.361 (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: 61 Temperature: 1.350000 Total energy: -1965.370118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.370118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.329563 (E_RNA) where: Base-Base interactions energy: -1350.122 where: short stacking energy: -541.477 Base-Backbone interact. energy: -2.051 local terms energy: -623.155752 where: bonds (distance) C4'-P energy: -125.581 bonds (distance) P-C4' energy: -132.042 flat angles C4'-P-C4' energy: -138.047 flat angles P-C4'-P energy: -84.618 tors. eta vs tors. theta energy: -142.868 Dist. restrs. and SS energy: 9.959 (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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2737.860078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.860078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.309768 (E_RNA) where: Base-Base interactions energy: -1891.926 where: short stacking energy: -808.099 Base-Backbone interact. energy: -2.978 local terms energy: -854.405662 where: bonds (distance) C4'-P energy: -162.661 bonds (distance) P-C4' energy: -161.783 flat angles C4'-P-C4' energy: -167.421 flat angles P-C4'-P energy: -125.593 tors. eta vs tors. theta energy: -236.947 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2658.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.107597 (E_RNA) where: Base-Base interactions energy: -1858.437 where: short stacking energy: -796.821 Base-Backbone interact. energy: -1.787 local terms energy: -803.883444 where: bonds (distance) C4'-P energy: -140.245 bonds (distance) P-C4' energy: -151.221 flat angles C4'-P-C4' energy: -159.575 flat angles P-C4'-P energy: -113.686 tors. eta vs tors. theta energy: -239.156 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2558.111895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.111895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.988312 (E_RNA) where: Base-Base interactions energy: -1783.870 where: short stacking energy: -783.120 Base-Backbone interact. energy: -0.545 local terms energy: -776.573647 where: bonds (distance) C4'-P energy: -135.727 bonds (distance) P-C4' energy: -149.739 flat angles C4'-P-C4' energy: -156.707 flat angles P-C4'-P energy: -112.676 tors. eta vs tors. theta energy: -221.724 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2457.133587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.133587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.406679 (E_RNA) where: Base-Base interactions energy: -1711.697 where: short stacking energy: -734.805 Base-Backbone interact. energy: -5.914 local terms energy: -745.795734 where: bonds (distance) C4'-P energy: -136.497 bonds (distance) P-C4' energy: -138.835 flat angles C4'-P-C4' energy: -156.582 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -213.537 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2360.560148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.560148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.764257 (E_RNA) where: Base-Base interactions energy: -1630.118 where: short stacking energy: -704.627 Base-Backbone interact. energy: -0.220 local terms energy: -735.426470 where: bonds (distance) C4'-P energy: -125.995 bonds (distance) P-C4' energy: -142.985 flat angles C4'-P-C4' energy: -152.105 flat angles P-C4'-P energy: -95.798 tors. eta vs tors. theta energy: -218.544 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2270.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.222390 (E_RNA) where: Base-Base interactions energy: -1569.637 where: short stacking energy: -653.391 Base-Backbone interact. energy: -2.310 local terms energy: -703.275015 where: bonds (distance) C4'-P energy: -133.839 bonds (distance) P-C4' energy: -127.737 flat angles C4'-P-C4' energy: -160.983 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -185.314 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2144.341315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.341315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.940582 (E_RNA) where: Base-Base interactions energy: -1505.684 where: short stacking energy: -605.642 Base-Backbone interact. energy: -2.256 local terms energy: -643.000638 where: bonds (distance) C4'-P energy: -125.944 bonds (distance) P-C4' energy: -114.830 flat angles C4'-P-C4' energy: -148.824 flat angles P-C4'-P energy: -89.780 tors. eta vs tors. theta energy: -163.622 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2082.488645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.488645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.376205 (E_RNA) where: Base-Base interactions energy: -1456.147 where: short stacking energy: -588.704 Base-Backbone interact. energy: 3.956 local terms energy: -633.185963 where: bonds (distance) C4'-P energy: -119.887 bonds (distance) P-C4' energy: -128.043 flat angles C4'-P-C4' energy: -149.215 flat angles P-C4'-P energy: -93.868 tors. eta vs tors. theta energy: -142.173 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2049.341651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.341651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.525473 (E_RNA) where: Base-Base interactions energy: -1397.973 where: short stacking energy: -569.903 Base-Backbone interact. energy: -0.598 local terms energy: -657.954412 where: bonds (distance) C4'-P energy: -128.814 bonds (distance) P-C4' energy: -132.128 flat angles C4'-P-C4' energy: -134.137 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -163.824 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: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1898.740553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.740553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.332448 (E_RNA) where: Base-Base interactions energy: -1359.589 where: short stacking energy: -530.788 Base-Backbone interact. energy: 2.078 local terms energy: -549.821899 where: bonds (distance) C4'-P energy: -121.672 bonds (distance) P-C4' energy: -99.567 flat angles C4'-P-C4' energy: -125.266 flat angles P-C4'-P energy: -87.110 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: 8.592 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2719.854802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.854802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.911862 (E_RNA) where: Base-Base interactions energy: -1891.672 where: short stacking energy: -796.525 Base-Backbone interact. energy: -0.427 local terms energy: -835.812782 where: bonds (distance) C4'-P energy: -144.920 bonds (distance) P-C4' energy: -167.107 flat angles C4'-P-C4' energy: -171.236 flat angles P-C4'-P energy: -114.694 tors. eta vs tors. theta energy: -237.856 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2651.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.661196 (E_RNA) where: Base-Base interactions energy: -1803.553 where: short stacking energy: -779.936 Base-Backbone interact. energy: -0.183 local terms energy: -850.924862 where: bonds (distance) C4'-P energy: -146.574 bonds (distance) P-C4' energy: -157.453 flat angles C4'-P-C4' energy: -176.557 flat angles P-C4'-P energy: -127.277 tors. eta vs tors. theta energy: -243.064 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2586.942461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.942461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.889030 (E_RNA) where: Base-Base interactions energy: -1788.558 where: short stacking energy: -798.209 Base-Backbone interact. energy: -2.494 local terms energy: -800.836898 where: bonds (distance) C4'-P energy: -129.745 bonds (distance) P-C4' energy: -151.283 flat angles C4'-P-C4' energy: -174.977 flat angles P-C4'-P energy: -116.741 tors. eta vs tors. theta energy: -228.091 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2481.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.017470 (E_RNA) where: Base-Base interactions energy: -1760.939 where: short stacking energy: -744.488 Base-Backbone interact. energy: -6.583 local terms energy: -718.495737 where: bonds (distance) C4'-P energy: -118.253 bonds (distance) P-C4' energy: -123.280 flat angles C4'-P-C4' energy: -159.063 flat angles P-C4'-P energy: -87.750 tors. eta vs tors. theta energy: -230.150 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2359.725275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.725275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.277587 (E_RNA) where: Base-Base interactions energy: -1652.332 where: short stacking energy: -686.682 Base-Backbone interact. energy: -1.206 local terms energy: -708.739837 where: bonds (distance) C4'-P energy: -129.287 bonds (distance) P-C4' energy: -143.424 flat angles C4'-P-C4' energy: -150.620 flat angles P-C4'-P energy: -88.566 tors. eta vs tors. theta energy: -196.844 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2231.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.225206 (E_RNA) where: Base-Base interactions energy: -1565.969 where: short stacking energy: -657.695 Base-Backbone interact. energy: -2.071 local terms energy: -670.185984 where: bonds (distance) C4'-P energy: -119.842 bonds (distance) P-C4' energy: -137.651 flat angles C4'-P-C4' energy: -144.723 flat angles P-C4'-P energy: -92.315 tors. eta vs tors. theta energy: -175.655 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2196.416481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.416481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.957447 (E_RNA) where: Base-Base interactions energy: -1542.949 where: short stacking energy: -636.411 Base-Backbone interact. energy: -3.328 local terms energy: -656.680438 where: bonds (distance) C4'-P energy: -121.416 bonds (distance) P-C4' energy: -139.696 flat angles C4'-P-C4' energy: -137.717 flat angles P-C4'-P energy: -99.557 tors. eta vs tors. theta energy: -158.294 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2036.792426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.792426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.487660 (E_RNA) where: Base-Base interactions energy: -1440.158 where: short stacking energy: -584.953 Base-Backbone interact. energy: 3.855 local terms energy: -605.184052 where: bonds (distance) C4'-P energy: -109.219 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -141.590 flat angles P-C4'-P energy: -89.001 tors. eta vs tors. theta energy: -156.815 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2000.657239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.657239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.808534 (E_RNA) where: Base-Base interactions energy: -1421.494 where: short stacking energy: -572.382 Base-Backbone interact. energy: -2.561 local terms energy: -582.752821 where: bonds (distance) C4'-P energy: -107.865 bonds (distance) P-C4' energy: -111.699 flat angles C4'-P-C4' energy: -135.810 flat angles P-C4'-P energy: -89.590 tors. eta vs tors. theta energy: -137.789 Dist. restrs. and SS energy: 6.151 (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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1928.434332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.434332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.091852 (E_RNA) where: Base-Base interactions energy: -1342.473 where: short stacking energy: -530.107 Base-Backbone interact. energy: -2.935 local terms energy: -599.684645 where: bonds (distance) C4'-P energy: -107.611 bonds (distance) P-C4' energy: -122.697 flat angles C4'-P-C4' energy: -137.794 flat angles P-C4'-P energy: -90.643 tors. eta vs tors. theta energy: -140.940 Dist. restrs. and SS energy: 16.658 (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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2732.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.391936 (E_RNA) where: Base-Base interactions energy: -1877.295 where: short stacking energy: -811.209 Base-Backbone interact. energy: -2.597 local terms energy: -863.500270 where: bonds (distance) C4'-P energy: -155.749 bonds (distance) P-C4' energy: -166.599 flat angles C4'-P-C4' energy: -182.514 flat angles P-C4'-P energy: -120.719 tors. eta vs tors. theta energy: -237.919 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: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2665.550822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.550822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.341376 (E_RNA) where: Base-Base interactions energy: -1817.771 where: short stacking energy: -810.996 Base-Backbone interact. energy: -1.842 local terms energy: -847.727775 where: bonds (distance) C4'-P energy: -150.911 bonds (distance) P-C4' energy: -150.229 flat angles C4'-P-C4' energy: -177.443 flat angles P-C4'-P energy: -130.793 tors. eta vs tors. theta energy: -238.352 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2571.092178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.092178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.586610 (E_RNA) where: Base-Base interactions energy: -1782.996 where: short stacking energy: -765.186 Base-Backbone interact. energy: -0.409 local terms energy: -792.180856 where: bonds (distance) C4'-P energy: -145.384 bonds (distance) P-C4' energy: -133.762 flat angles C4'-P-C4' energy: -173.989 flat angles P-C4'-P energy: -107.448 tors. eta vs tors. theta energy: -231.599 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2456.594804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.594804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.429812 (E_RNA) where: Base-Base interactions energy: -1704.565 where: short stacking energy: -729.762 Base-Backbone interact. energy: 2.403 local terms energy: -760.268072 where: bonds (distance) C4'-P energy: -121.496 bonds (distance) P-C4' energy: -141.793 flat angles C4'-P-C4' energy: -167.198 flat angles P-C4'-P energy: -112.140 tors. eta vs tors. theta energy: -217.642 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2381.224176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.224176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.747545 (E_RNA) where: Base-Base interactions energy: -1640.398 where: short stacking energy: -701.582 Base-Backbone interact. energy: -1.786 local terms energy: -741.563562 where: bonds (distance) C4'-P energy: -125.663 bonds (distance) P-C4' energy: -142.953 flat angles C4'-P-C4' energy: -146.051 flat angles P-C4'-P energy: -106.067 tors. eta vs tors. theta energy: -220.830 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2257.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.931793 (E_RNA) where: Base-Base interactions energy: -1574.991 where: short stacking energy: -666.051 Base-Backbone interact. energy: -1.320 local terms energy: -688.621134 where: bonds (distance) C4'-P energy: -134.278 bonds (distance) P-C4' energy: -136.468 flat angles C4'-P-C4' energy: -131.483 flat angles P-C4'-P energy: -97.333 tors. eta vs tors. theta energy: -189.058 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2105.134591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.134591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.466581 (E_RNA) where: Base-Base interactions energy: -1487.963 where: short stacking energy: -601.825 Base-Backbone interact. energy: -1.976 local terms energy: -619.527996 where: bonds (distance) C4'-P energy: -125.871 bonds (distance) P-C4' energy: -114.245 flat angles C4'-P-C4' energy: -138.199 flat angles P-C4'-P energy: -85.158 tors. eta vs tors. theta energy: -156.055 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2135.157031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.157031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.506326 (E_RNA) where: Base-Base interactions energy: -1502.623 where: short stacking energy: -598.132 Base-Backbone interact. energy: 0.028 local terms energy: -635.911411 where: bonds (distance) C4'-P energy: -110.917 bonds (distance) P-C4' energy: -139.785 flat angles C4'-P-C4' energy: -154.921 flat angles P-C4'-P energy: -70.955 tors. eta vs tors. theta energy: -159.334 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2006.786237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.786237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.845312 (E_RNA) where: Base-Base interactions energy: -1394.499 where: short stacking energy: -596.508 Base-Backbone interact. energy: -2.409 local terms energy: -613.937334 where: bonds (distance) C4'-P energy: -110.046 bonds (distance) P-C4' energy: -137.044 flat angles C4'-P-C4' energy: -125.698 flat angles P-C4'-P energy: -90.106 tors. eta vs tors. theta energy: -151.044 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1954.275180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.275180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.586122 (E_RNA) where: Base-Base interactions energy: -1384.582 where: short stacking energy: -540.761 Base-Backbone interact. energy: 0.654 local terms energy: -580.657793 where: bonds (distance) C4'-P energy: -119.814 bonds (distance) P-C4' energy: -115.471 flat angles C4'-P-C4' energy: -124.986 flat angles P-C4'-P energy: -84.740 tors. eta vs tors. theta energy: -135.647 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2724.992920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.992920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.915387 (E_RNA) where: Base-Base interactions energy: -1913.011 where: short stacking energy: -831.531 Base-Backbone interact. energy: -6.656 local terms energy: -815.248106 where: bonds (distance) C4'-P energy: -151.624 bonds (distance) P-C4' energy: -136.388 flat angles C4'-P-C4' energy: -185.142 flat angles P-C4'-P energy: -104.254 tors. eta vs tors. theta energy: -237.841 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2629.225774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.225774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.932893 (E_RNA) where: Base-Base interactions energy: -1810.569 where: short stacking energy: -784.010 Base-Backbone interact. energy: 0.242 local terms energy: -821.605461 where: bonds (distance) C4'-P energy: -152.186 bonds (distance) P-C4' energy: -157.463 flat angles C4'-P-C4' energy: -164.382 flat angles P-C4'-P energy: -111.897 tors. eta vs tors. theta energy: -235.678 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2583.053901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.053901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.134663 (E_RNA) where: Base-Base interactions energy: -1784.343 where: short stacking energy: -769.229 Base-Backbone interact. energy: 0.216 local terms energy: -804.007632 where: bonds (distance) C4'-P energy: -138.357 bonds (distance) P-C4' energy: -148.972 flat angles C4'-P-C4' energy: -168.847 flat angles P-C4'-P energy: -113.040 tors. eta vs tors. theta energy: -234.792 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2468.108248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.108248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.103663 (E_RNA) where: Base-Base interactions energy: -1700.858 where: short stacking energy: -698.548 Base-Backbone interact. energy: -1.056 local terms energy: -772.189740 where: bonds (distance) C4'-P energy: -151.825 bonds (distance) P-C4' energy: -133.489 flat angles C4'-P-C4' energy: -172.011 flat angles P-C4'-P energy: -106.648 tors. eta vs tors. theta energy: -208.218 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2384.852213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.852213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.500081 (E_RNA) where: Base-Base interactions energy: -1632.926 where: short stacking energy: -682.681 Base-Backbone interact. energy: 0.290 local terms energy: -754.863825 where: bonds (distance) C4'-P energy: -133.184 bonds (distance) P-C4' energy: -155.717 flat angles C4'-P-C4' energy: -150.877 flat angles P-C4'-P energy: -110.422 tors. eta vs tors. theta energy: -204.663 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2248.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.548075 (E_RNA) where: Base-Base interactions energy: -1554.539 where: short stacking energy: -638.826 Base-Backbone interact. energy: 1.067 local terms energy: -701.076530 where: bonds (distance) C4'-P energy: -122.643 bonds (distance) P-C4' energy: -121.581 flat angles C4'-P-C4' energy: -169.476 flat angles P-C4'-P energy: -97.789 tors. eta vs tors. theta energy: -189.588 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2157.996156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.996156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.147866 (E_RNA) where: Base-Base interactions energy: -1521.886 where: short stacking energy: -622.993 Base-Backbone interact. energy: -5.274 local terms energy: -641.988131 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -124.456 flat angles C4'-P-C4' energy: -141.555 flat angles P-C4'-P energy: -92.327 tors. eta vs tors. theta energy: -164.156 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2179.787473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.787473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.441853 (E_RNA) where: Base-Base interactions energy: -1504.570 where: short stacking energy: -622.678 Base-Backbone interact. energy: 1.477 local terms energy: -681.349759 where: bonds (distance) C4'-P energy: -134.043 bonds (distance) P-C4' energy: -141.526 flat angles C4'-P-C4' energy: -132.766 flat angles P-C4'-P energy: -88.883 tors. eta vs tors. theta energy: -184.131 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -2053.611303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.611303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.377901 (E_RNA) where: Base-Base interactions energy: -1446.414 where: short stacking energy: -603.086 Base-Backbone interact. energy: -2.538 local terms energy: -610.426158 where: bonds (distance) C4'-P energy: -113.245 bonds (distance) P-C4' energy: -127.827 flat angles C4'-P-C4' energy: -140.670 flat angles P-C4'-P energy: -65.374 tors. eta vs tors. theta energy: -163.310 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1877.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.511683 (E_RNA) where: Base-Base interactions energy: -1352.199 where: short stacking energy: -560.744 Base-Backbone interact. energy: 5.358 local terms energy: -544.670302 where: bonds (distance) C4'-P energy: -103.964 bonds (distance) P-C4' energy: -106.755 flat angles C4'-P-C4' energy: -123.325 flat angles P-C4'-P energy: -83.755 tors. eta vs tors. theta energy: -126.871 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2748.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.006366 (E_RNA) where: Base-Base interactions energy: -1913.409 where: short stacking energy: -812.706 Base-Backbone interact. energy: -2.698 local terms energy: -838.899853 where: bonds (distance) C4'-P energy: -154.307 bonds (distance) P-C4' energy: -146.099 flat angles C4'-P-C4' energy: -182.271 flat angles P-C4'-P energy: -117.956 tors. eta vs tors. theta energy: -238.267 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2616.133529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.133529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.905727 (E_RNA) where: Base-Base interactions energy: -1842.337 where: short stacking energy: -786.470 Base-Backbone interact. energy: -0.436 local terms energy: -775.132768 where: bonds (distance) C4'-P energy: -131.937 bonds (distance) P-C4' energy: -148.723 flat angles C4'-P-C4' energy: -166.250 flat angles P-C4'-P energy: -94.121 tors. eta vs tors. theta energy: -234.101 Dist. restrs. and SS energy: 1.772 (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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2575.651367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.651367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.230025 (E_RNA) where: Base-Base interactions energy: -1781.571 where: short stacking energy: -776.664 Base-Backbone interact. energy: -1.168 local terms energy: -795.491292 where: bonds (distance) C4'-P energy: -138.893 bonds (distance) P-C4' energy: -148.403 flat angles C4'-P-C4' energy: -155.706 flat angles P-C4'-P energy: -111.406 tors. eta vs tors. theta energy: -241.083 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2523.284742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.284742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.878977 (E_RNA) where: Base-Base interactions energy: -1742.442 where: short stacking energy: -753.058 Base-Backbone interact. energy: -1.475 local terms energy: -782.962016 where: bonds (distance) C4'-P energy: -139.118 bonds (distance) P-C4' energy: -152.846 flat angles C4'-P-C4' energy: -164.324 flat angles P-C4'-P energy: -107.170 tors. eta vs tors. theta energy: -219.504 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2386.243211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.243211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.072934 (E_RNA) where: Base-Base interactions energy: -1643.254 where: short stacking energy: -700.482 Base-Backbone interact. energy: -4.055 local terms energy: -743.764437 where: bonds (distance) C4'-P energy: -150.446 bonds (distance) P-C4' energy: -130.692 flat angles C4'-P-C4' energy: -155.148 flat angles P-C4'-P energy: -106.685 tors. eta vs tors. theta energy: -200.793 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2224.499396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.499396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.599954 (E_RNA) where: Base-Base interactions energy: -1536.385 where: short stacking energy: -645.218 Base-Backbone interact. energy: -0.410 local terms energy: -693.805352 where: bonds (distance) C4'-P energy: -135.428 bonds (distance) P-C4' energy: -117.334 flat angles C4'-P-C4' energy: -155.513 flat angles P-C4'-P energy: -102.289 tors. eta vs tors. theta energy: -183.241 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2165.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.352971 (E_RNA) where: Base-Base interactions energy: -1480.765 where: short stacking energy: -571.080 Base-Backbone interact. energy: -5.094 local terms energy: -683.494566 where: bonds (distance) C4'-P energy: -124.595 bonds (distance) P-C4' energy: -136.610 flat angles C4'-P-C4' energy: -154.066 flat angles P-C4'-P energy: -107.244 tors. eta vs tors. theta energy: -160.979 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2035.102297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.102297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.376014 (E_RNA) where: Base-Base interactions energy: -1472.058 where: short stacking energy: -582.671 Base-Backbone interact. energy: 0.921 local terms energy: -570.238306 where: bonds (distance) C4'-P energy: -121.705 bonds (distance) P-C4' energy: -117.533 flat angles C4'-P-C4' energy: -107.545 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -147.321 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -2036.659486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.659486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.017387 (E_RNA) where: Base-Base interactions energy: -1444.584 where: short stacking energy: -570.745 Base-Backbone interact. energy: -2.829 local terms energy: -593.604124 where: bonds (distance) C4'-P energy: -114.576 bonds (distance) P-C4' energy: -115.546 flat angles C4'-P-C4' energy: -134.909 flat angles P-C4'-P energy: -64.746 tors. eta vs tors. theta energy: -163.827 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1886.140936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.140936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.395341 (E_RNA) where: Base-Base interactions energy: -1325.379 where: short stacking energy: -508.424 Base-Backbone interact. energy: -1.149 local terms energy: -566.867568 where: bonds (distance) C4'-P energy: -114.620 bonds (distance) P-C4' energy: -132.462 flat angles C4'-P-C4' energy: -109.561 flat angles P-C4'-P energy: -95.164 tors. eta vs tors. theta energy: -115.060 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2729.178741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.178741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.204103 (E_RNA) where: Base-Base interactions energy: -1900.327 where: short stacking energy: -790.725 Base-Backbone interact. energy: 1.235 local terms energy: -839.111865 where: bonds (distance) C4'-P energy: -134.294 bonds (distance) P-C4' energy: -156.044 flat angles C4'-P-C4' energy: -187.347 flat angles P-C4'-P energy: -129.443 tors. eta vs tors. theta energy: -231.983 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2644.603272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.603272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.116171 (E_RNA) where: Base-Base interactions energy: -1838.117 where: short stacking energy: -774.036 Base-Backbone interact. energy: 2.302 local terms energy: -810.300785 where: bonds (distance) C4'-P energy: -159.563 bonds (distance) P-C4' energy: -133.808 flat angles C4'-P-C4' energy: -170.641 flat angles P-C4'-P energy: -117.156 tors. eta vs tors. theta energy: -229.133 Dist. restrs. and SS energy: 1.513 (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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2562.474867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.474867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.944157 (E_RNA) where: Base-Base interactions energy: -1790.211 where: short stacking energy: -753.093 Base-Backbone interact. energy: 0.459 local terms energy: -777.192620 where: bonds (distance) C4'-P energy: -135.508 bonds (distance) P-C4' energy: -142.430 flat angles C4'-P-C4' energy: -162.326 flat angles P-C4'-P energy: -102.765 tors. eta vs tors. theta energy: -234.164 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2495.691523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.573168 (E_RNA) where: Base-Base interactions energy: -1734.038 where: short stacking energy: -723.185 Base-Backbone interact. energy: -1.550 local terms energy: -763.985558 where: bonds (distance) C4'-P energy: -135.494 bonds (distance) P-C4' energy: -131.148 flat angles C4'-P-C4' energy: -163.623 flat angles P-C4'-P energy: -109.893 tors. eta vs tors. theta energy: -223.828 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2373.438568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.438568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.249723 (E_RNA) where: Base-Base interactions energy: -1644.751 where: short stacking energy: -710.185 Base-Backbone interact. energy: -0.630 local terms energy: -732.868535 where: bonds (distance) C4'-P energy: -132.078 bonds (distance) P-C4' energy: -132.175 flat angles C4'-P-C4' energy: -147.645 flat angles P-C4'-P energy: -114.867 tors. eta vs tors. theta energy: -206.104 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2235.942365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.942365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.360267 (E_RNA) where: Base-Base interactions energy: -1542.874 where: short stacking energy: -643.213 Base-Backbone interact. energy: -5.275 local terms energy: -693.211878 where: bonds (distance) C4'-P energy: -150.638 bonds (distance) P-C4' energy: -145.109 flat angles C4'-P-C4' energy: -137.607 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -179.669 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2107.257333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.257333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.230297 (E_RNA) where: Base-Base interactions energy: -1477.843 where: short stacking energy: -606.971 Base-Backbone interact. energy: -3.834 local terms energy: -628.553298 where: bonds (distance) C4'-P energy: -127.447 bonds (distance) P-C4' energy: -130.976 flat angles C4'-P-C4' energy: -151.733 flat angles P-C4'-P energy: -73.331 tors. eta vs tors. theta energy: -145.066 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2056.138150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.138150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.407594 (E_RNA) where: Base-Base interactions energy: -1469.601 where: short stacking energy: -579.801 Base-Backbone interact. energy: 0.997 local terms energy: -593.802930 where: bonds (distance) C4'-P energy: -121.508 bonds (distance) P-C4' energy: -114.931 flat angles C4'-P-C4' energy: -135.967 flat angles P-C4'-P energy: -70.551 tors. eta vs tors. theta energy: -150.845 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2034.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.125317 (E_RNA) where: Base-Base interactions energy: -1421.283 where: short stacking energy: -557.307 Base-Backbone interact. energy: -6.160 local terms energy: -610.682107 where: bonds (distance) C4'-P energy: -122.243 bonds (distance) P-C4' energy: -120.967 flat angles C4'-P-C4' energy: -129.219 flat angles P-C4'-P energy: -85.253 tors. eta vs tors. theta energy: -153.001 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1939.020840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.020840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.974945 (E_RNA) where: Base-Base interactions energy: -1368.823 where: short stacking energy: -546.031 Base-Backbone interact. energy: -0.754 local terms energy: -579.398264 where: bonds (distance) C4'-P energy: -106.671 bonds (distance) P-C4' energy: -129.095 flat angles C4'-P-C4' energy: -125.551 flat angles P-C4'-P energy: -74.676 tors. eta vs tors. theta energy: -143.406 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2721.131831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.131831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.549370 (E_RNA) where: Base-Base interactions energy: -1895.945 where: short stacking energy: -808.958 Base-Backbone interact. energy: -2.294 local terms energy: -831.309691 where: bonds (distance) C4'-P energy: -143.365 bonds (distance) P-C4' energy: -158.510 flat angles C4'-P-C4' energy: -175.411 flat angles P-C4'-P energy: -126.065 tors. eta vs tors. theta energy: -227.959 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2608.719321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.719321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.293966 (E_RNA) where: Base-Base interactions energy: -1807.086 where: short stacking energy: -753.920 Base-Backbone interact. energy: -2.287 local terms energy: -801.921449 where: bonds (distance) C4'-P energy: -146.315 bonds (distance) P-C4' energy: -155.841 flat angles C4'-P-C4' energy: -166.390 flat angles P-C4'-P energy: -116.472 tors. eta vs tors. theta energy: -216.904 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2568.424695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.424695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.364505 (E_RNA) where: Base-Base interactions energy: -1775.839 where: short stacking energy: -745.115 Base-Backbone interact. energy: 1.437 local terms energy: -798.962536 where: bonds (distance) C4'-P energy: -138.267 bonds (distance) P-C4' energy: -143.740 flat angles C4'-P-C4' energy: -168.617 flat angles P-C4'-P energy: -113.972 tors. eta vs tors. theta energy: -234.367 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2456.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.325679 (E_RNA) where: Base-Base interactions energy: -1714.825 where: short stacking energy: -707.657 Base-Backbone interact. energy: -1.502 local terms energy: -743.998453 where: bonds (distance) C4'-P energy: -137.472 bonds (distance) P-C4' energy: -134.174 flat angles C4'-P-C4' energy: -162.793 flat angles P-C4'-P energy: -103.265 tors. eta vs tors. theta energy: -206.295 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2403.141990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.141990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.003639 (E_RNA) where: Base-Base interactions energy: -1692.501 where: short stacking energy: -716.952 Base-Backbone interact. energy: -2.953 local terms energy: -710.549289 where: bonds (distance) C4'-P energy: -118.429 bonds (distance) P-C4' energy: -124.687 flat angles C4'-P-C4' energy: -160.195 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -208.282 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2279.811645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.811645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.736502 (E_RNA) where: Base-Base interactions energy: -1606.711 where: short stacking energy: -656.754 Base-Backbone interact. energy: -5.369 local terms energy: -673.655855 where: bonds (distance) C4'-P energy: -130.965 bonds (distance) P-C4' energy: -113.565 flat angles C4'-P-C4' energy: -158.759 flat angles P-C4'-P energy: -83.793 tors. eta vs tors. theta energy: -186.574 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2152.814391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.814391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.931167 (E_RNA) where: Base-Base interactions energy: -1505.753 where: short stacking energy: -609.904 Base-Backbone interact. energy: 0.714 local terms energy: -649.892546 where: bonds (distance) C4'-P energy: -112.648 bonds (distance) P-C4' energy: -126.156 flat angles C4'-P-C4' energy: -159.090 flat angles P-C4'-P energy: -90.833 tors. eta vs tors. theta energy: -161.166 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2063.309942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.309942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.206128 (E_RNA) where: Base-Base interactions energy: -1453.289 where: short stacking energy: -595.903 Base-Backbone interact. energy: -0.379 local terms energy: -616.538411 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -121.437 flat angles C4'-P-C4' energy: -140.376 flat angles P-C4'-P energy: -74.357 tors. eta vs tors. theta energy: -151.524 Dist. restrs. and SS energy: 6.896 (S_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: 68 Temperature: 1.300000 Total energy: -2077.469746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.469746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.793255 (E_RNA) where: Base-Base interactions energy: -1485.238 where: short stacking energy: -601.244 Base-Backbone interact. energy: -2.190 local terms energy: -594.365210 where: bonds (distance) C4'-P energy: -109.292 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -129.076 flat angles P-C4'-P energy: -86.863 tors. eta vs tors. theta energy: -155.719 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1942.145769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.145769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.117554 (E_RNA) where: Base-Base interactions energy: -1393.057 where: short stacking energy: -549.940 Base-Backbone interact. energy: -0.456 local terms energy: -563.604752 where: bonds (distance) C4'-P energy: -111.801 bonds (distance) P-C4' energy: -101.453 flat angles C4'-P-C4' energy: -127.964 flat angles P-C4'-P energy: -82.306 tors. eta vs tors. theta energy: -140.080 Dist. restrs. and SS energy: 14.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2747.011600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.011600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.779692 (E_RNA) where: Base-Base interactions energy: -1895.332 where: short stacking energy: -809.248 Base-Backbone interact. energy: -6.380 local terms energy: -853.068141 where: bonds (distance) C4'-P energy: -156.305 bonds (distance) P-C4' energy: -152.781 flat angles C4'-P-C4' energy: -178.778 flat angles P-C4'-P energy: -121.060 tors. eta vs tors. theta energy: -244.145 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2595.907851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.907851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.312947 (E_RNA) where: Base-Base interactions energy: -1788.270 where: short stacking energy: -760.151 Base-Backbone interact. energy: -1.180 local terms energy: -808.863098 where: bonds (distance) C4'-P energy: -140.808 bonds (distance) P-C4' energy: -156.048 flat angles C4'-P-C4' energy: -172.792 flat angles P-C4'-P energy: -108.511 tors. eta vs tors. theta energy: -230.705 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2595.586536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.586536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.438898 (E_RNA) where: Base-Base interactions energy: -1786.328 where: short stacking energy: -770.150 Base-Backbone interact. energy: -2.037 local terms energy: -811.074188 where: bonds (distance) C4'-P energy: -143.537 bonds (distance) P-C4' energy: -159.798 flat angles C4'-P-C4' energy: -166.593 flat angles P-C4'-P energy: -113.681 tors. eta vs tors. theta energy: -227.466 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2435.037596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.037596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.900388 (E_RNA) where: Base-Base interactions energy: -1705.347 where: short stacking energy: -696.007 Base-Backbone interact. energy: 1.681 local terms energy: -736.234349 where: bonds (distance) C4'-P energy: -133.203 bonds (distance) P-C4' energy: -137.891 flat angles C4'-P-C4' energy: -156.067 flat angles P-C4'-P energy: -100.127 tors. eta vs tors. theta energy: -208.945 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2403.778203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.778203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.611927 (E_RNA) where: Base-Base interactions energy: -1659.315 where: short stacking energy: -714.691 Base-Backbone interact. energy: -3.107 local terms energy: -744.190105 where: bonds (distance) C4'-P energy: -148.293 bonds (distance) P-C4' energy: -120.424 flat angles C4'-P-C4' energy: -155.627 flat angles P-C4'-P energy: -118.242 tors. eta vs tors. theta energy: -201.604 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2212.303770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.303770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.896350 (E_RNA) where: Base-Base interactions energy: -1554.898 where: short stacking energy: -620.871 Base-Backbone interact. energy: -2.636 local terms energy: -661.362017 where: bonds (distance) C4'-P energy: -127.617 bonds (distance) P-C4' energy: -112.878 flat angles C4'-P-C4' energy: -155.648 flat angles P-C4'-P energy: -88.904 tors. eta vs tors. theta energy: -176.315 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2168.561938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.561938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.545920 (E_RNA) where: Base-Base interactions energy: -1510.607 where: short stacking energy: -611.899 Base-Backbone interact. energy: -3.014 local terms energy: -658.924134 where: bonds (distance) C4'-P energy: -111.223 bonds (distance) P-C4' energy: -129.932 flat angles C4'-P-C4' energy: -159.351 flat angles P-C4'-P energy: -89.575 tors. eta vs tors. theta energy: -168.844 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2149.108125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.108125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.548776 (E_RNA) where: Base-Base interactions energy: -1502.921 where: short stacking energy: -610.082 Base-Backbone interact. energy: -3.011 local terms energy: -646.616861 where: bonds (distance) C4'-P energy: -128.079 bonds (distance) P-C4' energy: -109.560 flat angles C4'-P-C4' energy: -145.933 flat angles P-C4'-P energy: -98.771 tors. eta vs tors. theta energy: -164.274 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1993.873787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.873787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.242581 (E_RNA) where: Base-Base interactions energy: -1407.707 where: short stacking energy: -579.226 Base-Backbone interact. energy: -0.820 local terms energy: -592.716054 where: bonds (distance) C4'-P energy: -124.559 bonds (distance) P-C4' energy: -126.957 flat angles C4'-P-C4' energy: -123.647 flat angles P-C4'-P energy: -82.580 tors. eta vs tors. theta energy: -134.973 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1918.026515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.026515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.518997 (E_RNA) where: Base-Base interactions energy: -1350.840 where: short stacking energy: -532.674 Base-Backbone interact. energy: 0.287 local terms energy: -582.966275 where: bonds (distance) C4'-P energy: -120.778 bonds (distance) P-C4' energy: -118.103 flat angles C4'-P-C4' energy: -125.650 flat angles P-C4'-P energy: -77.947 tors. eta vs tors. theta energy: -140.488 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2770.575287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.575287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.266192 (E_RNA) where: Base-Base interactions energy: -1924.658 where: short stacking energy: -831.530 Base-Backbone interact. energy: -4.764 local terms energy: -847.844256 where: bonds (distance) C4'-P energy: -145.550 bonds (distance) P-C4' energy: -152.208 flat angles C4'-P-C4' energy: -180.658 flat angles P-C4'-P energy: -128.271 tors. eta vs tors. theta energy: -241.157 Dist. restrs. and SS energy: 6.691 (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: 70 Temperature: 0.950000 Total energy: -2637.433613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.841024 (E_RNA) where: Base-Base interactions energy: -1843.330 where: short stacking energy: -788.894 Base-Backbone interact. energy: -0.374 local terms energy: -795.136889 where: bonds (distance) C4'-P energy: -114.497 bonds (distance) P-C4' energy: -164.632 flat angles C4'-P-C4' energy: -171.782 flat angles P-C4'-P energy: -109.775 tors. eta vs tors. theta energy: -234.450 Dist. restrs. and SS energy: 1.407 (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: 70 Temperature: 1.000000 Total energy: -2562.951927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.951927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.962162 (E_RNA) where: Base-Base interactions energy: -1765.398 where: short stacking energy: -754.709 Base-Backbone interact. energy: -2.961 local terms energy: -797.603509 where: bonds (distance) C4'-P energy: -154.274 bonds (distance) P-C4' energy: -144.817 flat angles C4'-P-C4' energy: -169.261 flat angles P-C4'-P energy: -105.982 tors. eta vs tors. theta energy: -223.270 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2455.845127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.845127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.062546 (E_RNA) where: Base-Base interactions energy: -1719.555 where: short stacking energy: -716.377 Base-Backbone interact. energy: -3.419 local terms energy: -737.088300 where: bonds (distance) C4'-P energy: -140.203 bonds (distance) P-C4' energy: -147.661 flat angles C4'-P-C4' energy: -151.480 flat angles P-C4'-P energy: -84.172 tors. eta vs tors. theta energy: -213.572 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2398.981648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.981648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.222382 (E_RNA) where: Base-Base interactions energy: -1703.279 where: short stacking energy: -715.999 Base-Backbone interact. energy: -0.402 local terms energy: -698.541439 where: bonds (distance) C4'-P energy: -135.652 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -149.518 flat angles P-C4'-P energy: -96.262 tors. eta vs tors. theta energy: -193.326 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2242.714995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.799398 (E_RNA) where: Base-Base interactions energy: -1570.889 where: short stacking energy: -655.605 Base-Backbone interact. energy: -0.914 local terms energy: -679.996077 where: bonds (distance) C4'-P energy: -97.513 bonds (distance) P-C4' energy: -125.634 flat angles C4'-P-C4' energy: -154.740 flat angles P-C4'-P energy: -104.696 tors. eta vs tors. theta energy: -197.413 Dist. restrs. and SS energy: 9.084 (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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2178.591187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.591187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.077350 (E_RNA) where: Base-Base interactions energy: -1519.236 where: short stacking energy: -627.839 Base-Backbone interact. energy: 4.104 local terms energy: -666.945976 where: bonds (distance) C4'-P energy: -137.505 bonds (distance) P-C4' energy: -112.135 flat angles C4'-P-C4' energy: -145.816 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -168.733 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2137.785725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.785725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.358736 (E_RNA) where: Base-Base interactions energy: -1499.190 where: short stacking energy: -603.147 Base-Backbone interact. energy: -0.298 local terms energy: -641.870448 where: bonds (distance) C4'-P energy: -117.665 bonds (distance) P-C4' energy: -126.659 flat angles C4'-P-C4' energy: -132.756 flat angles P-C4'-P energy: -88.622 tors. eta vs tors. theta energy: -176.168 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1916.230779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.230779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.101974 (E_RNA) where: Base-Base interactions energy: -1328.629 where: short stacking energy: -517.053 Base-Backbone interact. energy: 0.507 local terms energy: -597.980396 where: bonds (distance) C4'-P energy: -124.275 bonds (distance) P-C4' energy: -110.723 flat angles C4'-P-C4' energy: -139.688 flat angles P-C4'-P energy: -81.096 tors. eta vs tors. theta energy: -142.198 Dist. restrs. and SS energy: 9.871 (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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1884.595558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.595558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.403587 (E_RNA) where: Base-Base interactions energy: -1309.387 where: short stacking energy: -536.329 Base-Backbone interact. energy: -3.321 local terms energy: -580.695580 where: bonds (distance) C4'-P energy: -114.805 bonds (distance) P-C4' energy: -112.064 flat angles C4'-P-C4' energy: -133.037 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -140.373 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2755.268598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.268598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.200425 (E_RNA) where: Base-Base interactions energy: -1931.839 where: short stacking energy: -814.744 Base-Backbone interact. energy: -5.447 local terms energy: -827.913830 where: bonds (distance) C4'-P energy: -143.135 bonds (distance) P-C4' energy: -148.251 flat angles C4'-P-C4' energy: -186.860 flat angles P-C4'-P energy: -103.416 tors. eta vs tors. theta energy: -246.251 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2621.394963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.394963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.219538 (E_RNA) where: Base-Base interactions energy: -1793.615 where: short stacking energy: -755.667 Base-Backbone interact. energy: -2.978 local terms energy: -828.626073 where: bonds (distance) C4'-P energy: -156.065 bonds (distance) P-C4' energy: -157.456 flat angles C4'-P-C4' energy: -181.887 flat angles P-C4'-P energy: -98.103 tors. eta vs tors. theta energy: -235.115 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2559.780444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.780444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.514313 (E_RNA) where: Base-Base interactions energy: -1770.822 where: short stacking energy: -756.910 Base-Backbone interact. energy: -1.400 local terms energy: -792.292869 where: bonds (distance) C4'-P energy: -140.211 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -171.179 flat angles P-C4'-P energy: -112.613 tors. eta vs tors. theta energy: -223.888 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2466.567493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.567493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.838805 (E_RNA) where: Base-Base interactions energy: -1675.843 where: short stacking energy: -743.299 Base-Backbone interact. energy: -3.570 local terms energy: -789.425055 where: bonds (distance) C4'-P energy: -133.412 bonds (distance) P-C4' energy: -154.362 flat angles C4'-P-C4' energy: -172.563 flat angles P-C4'-P energy: -113.373 tors. eta vs tors. theta energy: -215.716 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2365.124115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.124115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.998901 (E_RNA) where: Base-Base interactions energy: -1623.526 where: short stacking energy: -686.992 Base-Backbone interact. energy: -1.238 local terms energy: -743.234518 where: bonds (distance) C4'-P energy: -133.896 bonds (distance) P-C4' energy: -137.888 flat angles C4'-P-C4' energy: -161.570 flat angles P-C4'-P energy: -109.082 tors. eta vs tors. theta energy: -200.799 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2229.682738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.682738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.981697 (E_RNA) where: Base-Base interactions energy: -1529.177 where: short stacking energy: -625.081 Base-Backbone interact. energy: -0.247 local terms energy: -704.557310 where: bonds (distance) C4'-P energy: -120.210 bonds (distance) P-C4' energy: -160.417 flat angles C4'-P-C4' energy: -153.800 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -174.909 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2147.260749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.124938 (E_RNA) where: Base-Base interactions energy: -1478.604 where: short stacking energy: -583.387 Base-Backbone interact. energy: -0.653 local terms energy: -674.867917 where: bonds (distance) C4'-P energy: -131.650 bonds (distance) P-C4' energy: -139.566 flat angles C4'-P-C4' energy: -133.900 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -176.846 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2083.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.792087 (E_RNA) where: Base-Base interactions energy: -1422.889 where: short stacking energy: -584.753 Base-Backbone interact. energy: -1.891 local terms energy: -666.011675 where: bonds (distance) C4'-P energy: -111.713 bonds (distance) P-C4' energy: -142.464 flat angles C4'-P-C4' energy: -136.201 flat angles P-C4'-P energy: -107.530 tors. eta vs tors. theta energy: -168.104 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1933.332785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.332785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.404596 (E_RNA) where: Base-Base interactions energy: -1332.655 where: short stacking energy: -532.401 Base-Backbone interact. energy: 2.196 local terms energy: -609.946497 where: bonds (distance) C4'-P energy: -123.481 bonds (distance) P-C4' energy: -122.918 flat angles C4'-P-C4' energy: -133.644 flat angles P-C4'-P energy: -88.139 tors. eta vs tors. theta energy: -141.764 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1879.186752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.186752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.249950 (E_RNA) where: Base-Base interactions energy: -1311.415 where: short stacking energy: -506.820 Base-Backbone interact. energy: -0.648 local terms energy: -573.186607 where: bonds (distance) C4'-P energy: -101.959 bonds (distance) P-C4' energy: -113.747 flat angles C4'-P-C4' energy: -139.650 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -136.613 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2734.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.141619 (E_RNA) where: Base-Base interactions energy: -1878.009 where: short stacking energy: -802.571 Base-Backbone interact. energy: -2.981 local terms energy: -862.151545 where: bonds (distance) C4'-P energy: -165.136 bonds (distance) P-C4' energy: -146.763 flat angles C4'-P-C4' energy: -180.827 flat angles P-C4'-P energy: -116.789 tors. eta vs tors. theta energy: -252.637 Dist. restrs. and SS energy: 8.767 (S_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: -2624.457178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.457178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.140330 (E_RNA) where: Base-Base interactions energy: -1830.327 where: short stacking energy: -786.634 Base-Backbone interact. energy: -1.164 local terms energy: -794.649212 where: bonds (distance) C4'-P energy: -136.553 bonds (distance) P-C4' energy: -145.651 flat angles C4'-P-C4' energy: -176.430 flat angles P-C4'-P energy: -105.867 tors. eta vs tors. theta energy: -230.148 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2573.180363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.180363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.509514 (E_RNA) where: Base-Base interactions energy: -1768.713 where: short stacking energy: -750.929 Base-Backbone interact. energy: -3.041 local terms energy: -804.755440 where: bonds (distance) C4'-P energy: -133.905 bonds (distance) P-C4' energy: -150.375 flat angles C4'-P-C4' energy: -179.613 flat angles P-C4'-P energy: -116.905 tors. eta vs tors. theta energy: -223.958 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2460.191144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.191144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.346174 (E_RNA) where: Base-Base interactions energy: -1693.424 where: short stacking energy: -736.029 Base-Backbone interact. energy: -0.786 local terms energy: -769.136482 where: bonds (distance) C4'-P energy: -136.043 bonds (distance) P-C4' energy: -157.985 flat angles C4'-P-C4' energy: -160.704 flat angles P-C4'-P energy: -112.079 tors. eta vs tors. theta energy: -202.324 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: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2400.069787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.069787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.806015 (E_RNA) where: Base-Base interactions energy: -1657.948 where: short stacking energy: -701.190 Base-Backbone interact. energy: -5.383 local terms energy: -743.475105 where: bonds (distance) C4'-P energy: -141.546 bonds (distance) P-C4' energy: -134.032 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -105.867 tors. eta vs tors. theta energy: -209.778 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2253.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.444021 (E_RNA) where: Base-Base interactions energy: -1559.406 where: short stacking energy: -652.357 Base-Backbone interact. energy: 0.803 local terms energy: -699.840869 where: bonds (distance) C4'-P energy: -128.010 bonds (distance) P-C4' energy: -131.326 flat angles C4'-P-C4' energy: -151.486 flat angles P-C4'-P energy: -105.359 tors. eta vs tors. theta energy: -183.660 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2147.389242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.389242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.982548 (E_RNA) where: Base-Base interactions energy: -1479.229 where: short stacking energy: -592.732 Base-Backbone interact. energy: -2.759 local terms energy: -672.994152 where: bonds (distance) C4'-P energy: -123.560 bonds (distance) P-C4' energy: -133.715 flat angles C4'-P-C4' energy: -160.905 flat angles P-C4'-P energy: -95.143 tors. eta vs tors. theta energy: -159.670 Dist. restrs. and SS energy: 7.593 (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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2086.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.842804 (E_RNA) where: Base-Base interactions energy: -1470.025 where: short stacking energy: -582.035 Base-Backbone interact. energy: -3.031 local terms energy: -618.786515 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -110.877 flat angles C4'-P-C4' energy: -147.466 flat angles P-C4'-P energy: -97.012 tors. eta vs tors. theta energy: -157.960 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1972.656834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.656834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.852113 (E_RNA) where: Base-Base interactions energy: -1367.520 where: short stacking energy: -549.914 Base-Backbone interact. energy: 2.576 local terms energy: -615.908602 where: bonds (distance) C4'-P energy: -119.576 bonds (distance) P-C4' energy: -108.050 flat angles C4'-P-C4' energy: -136.508 flat angles P-C4'-P energy: -97.170 tors. eta vs tors. theta energy: -154.605 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1886.379433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.379433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.053279 (E_RNA) where: Base-Base interactions energy: -1324.146 where: short stacking energy: -521.438 Base-Backbone interact. energy: -2.137 local terms energy: -577.770569 where: bonds (distance) C4'-P energy: -120.146 bonds (distance) P-C4' energy: -127.389 flat angles C4'-P-C4' energy: -117.079 flat angles P-C4'-P energy: -78.005 tors. eta vs tors. theta energy: -135.152 Dist. restrs. and SS energy: 17.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2715.787388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.787388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.736568 (E_RNA) where: Base-Base interactions energy: -1885.101 where: short stacking energy: -814.674 Base-Backbone interact. energy: -3.216 local terms energy: -833.418653 where: bonds (distance) C4'-P energy: -145.185 bonds (distance) P-C4' energy: -154.840 flat angles C4'-P-C4' energy: -176.394 flat angles P-C4'-P energy: -122.165 tors. eta vs tors. theta energy: -234.835 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2635.524310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.524310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.623246 (E_RNA) where: Base-Base interactions energy: -1837.019 where: short stacking energy: -787.692 Base-Backbone interact. energy: -3.425 local terms energy: -797.179005 where: bonds (distance) C4'-P energy: -142.304 bonds (distance) P-C4' energy: -138.025 flat angles C4'-P-C4' energy: -167.475 flat angles P-C4'-P energy: -116.706 tors. eta vs tors. theta energy: -232.669 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2585.546793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.546793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.466606 (E_RNA) where: Base-Base interactions energy: -1785.001 where: short stacking energy: -769.257 Base-Backbone interact. energy: -2.037 local terms energy: -805.428393 where: bonds (distance) C4'-P energy: -144.247 bonds (distance) P-C4' energy: -147.116 flat angles C4'-P-C4' energy: -165.038 flat angles P-C4'-P energy: -119.044 tors. eta vs tors. theta energy: -229.983 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2450.494346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.617306 (E_RNA) where: Base-Base interactions energy: -1708.373 where: short stacking energy: -708.708 Base-Backbone interact. energy: -5.231 local terms energy: -740.012557 where: bonds (distance) C4'-P energy: -128.381 bonds (distance) P-C4' energy: -126.814 flat angles C4'-P-C4' energy: -171.925 flat angles P-C4'-P energy: -99.470 tors. eta vs tors. theta energy: -213.423 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2368.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.782410 (E_RNA) where: Base-Base interactions energy: -1651.909 where: short stacking energy: -683.755 Base-Backbone interact. energy: 2.277 local terms energy: -722.150849 where: bonds (distance) C4'-P energy: -110.688 bonds (distance) P-C4' energy: -148.583 flat angles C4'-P-C4' energy: -160.528 flat angles P-C4'-P energy: -100.203 tors. eta vs tors. theta energy: -202.148 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2277.213238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.213238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.598712 (E_RNA) where: Base-Base interactions energy: -1597.857 where: short stacking energy: -683.864 Base-Backbone interact. energy: 2.678 local terms energy: -685.420470 where: bonds (distance) C4'-P energy: -138.398 bonds (distance) P-C4' energy: -120.786 flat angles C4'-P-C4' energy: -144.151 flat angles P-C4'-P energy: -93.714 tors. eta vs tors. theta energy: -188.371 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2146.995920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.995920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.635343 (E_RNA) where: Base-Base interactions energy: -1485.042 where: short stacking energy: -612.848 Base-Backbone interact. energy: 2.876 local terms energy: -674.469680 where: bonds (distance) C4'-P energy: -126.592 bonds (distance) P-C4' energy: -138.019 flat angles C4'-P-C4' energy: -143.971 flat angles P-C4'-P energy: -90.951 tors. eta vs tors. theta energy: -174.937 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2080.733953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.733953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.654135 (E_RNA) where: Base-Base interactions energy: -1454.276 where: short stacking energy: -583.782 Base-Backbone interact. energy: -1.022 local terms energy: -629.355577 where: bonds (distance) C4'-P energy: -126.017 bonds (distance) P-C4' energy: -120.004 flat angles C4'-P-C4' energy: -134.938 flat angles P-C4'-P energy: -85.075 tors. eta vs tors. theta energy: -163.322 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1955.345267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.345267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.231194 (E_RNA) where: Base-Base interactions energy: -1352.933 where: short stacking energy: -577.376 Base-Backbone interact. energy: -0.562 local terms energy: -613.735685 where: bonds (distance) C4'-P energy: -103.574 bonds (distance) P-C4' energy: -125.558 flat angles C4'-P-C4' energy: -142.283 flat angles P-C4'-P energy: -89.706 tors. eta vs tors. theta energy: -152.614 Dist. restrs. and SS energy: 11.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1964.924734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.924734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.179548 (E_RNA) where: Base-Base interactions energy: -1364.634 where: short stacking energy: -531.349 Base-Backbone interact. energy: -5.326 local terms energy: -602.218846 where: bonds (distance) C4'-P energy: -130.453 bonds (distance) P-C4' energy: -121.356 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -147.405 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2720.946528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.946528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.323102 (E_RNA) where: Base-Base interactions energy: -1888.640 where: short stacking energy: -822.328 Base-Backbone interact. energy: -8.200 local terms energy: -834.483095 where: bonds (distance) C4'-P energy: -150.147 bonds (distance) P-C4' energy: -148.895 flat angles C4'-P-C4' energy: -175.657 flat angles P-C4'-P energy: -119.752 tors. eta vs tors. theta energy: -240.032 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2622.895018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.895018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.428772 (E_RNA) where: Base-Base interactions energy: -1808.662 where: short stacking energy: -793.102 Base-Backbone interact. energy: -3.553 local terms energy: -812.214202 where: bonds (distance) C4'-P energy: -141.013 bonds (distance) P-C4' energy: -138.801 flat angles C4'-P-C4' energy: -180.626 flat angles P-C4'-P energy: -108.700 tors. eta vs tors. theta energy: -243.075 Dist. restrs. and SS energy: 1.534 (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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2604.410444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.410444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.316452 (E_RNA) where: Base-Base interactions energy: -1801.099 where: short stacking energy: -754.981 Base-Backbone interact. energy: -3.620 local terms energy: -806.598170 where: bonds (distance) C4'-P energy: -133.712 bonds (distance) P-C4' energy: -141.947 flat angles C4'-P-C4' energy: -176.886 flat angles P-C4'-P energy: -120.916 tors. eta vs tors. theta energy: -233.138 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2453.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.025562 (E_RNA) where: Base-Base interactions energy: -1725.764 where: short stacking energy: -751.529 Base-Backbone interact. energy: -2.777 local terms energy: -728.485375 where: bonds (distance) C4'-P energy: -114.431 bonds (distance) P-C4' energy: -133.987 flat angles C4'-P-C4' energy: -160.654 flat angles P-C4'-P energy: -101.826 tors. eta vs tors. theta energy: -217.587 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2354.886963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.886963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.877628 (E_RNA) where: Base-Base interactions energy: -1645.343 where: short stacking energy: -673.889 Base-Backbone interact. energy: -2.841 local terms energy: -710.693376 where: bonds (distance) C4'-P energy: -133.051 bonds (distance) P-C4' energy: -130.078 flat angles C4'-P-C4' energy: -148.264 flat angles P-C4'-P energy: -103.723 tors. eta vs tors. theta energy: -195.578 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2254.712893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.712893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.052080 (E_RNA) where: Base-Base interactions energy: -1585.078 where: short stacking energy: -651.379 Base-Backbone interact. energy: -0.770 local terms energy: -672.203781 where: bonds (distance) C4'-P energy: -136.285 bonds (distance) P-C4' energy: -129.054 flat angles C4'-P-C4' energy: -144.743 flat angles P-C4'-P energy: -77.549 tors. eta vs tors. theta energy: -184.573 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2200.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.013013 (E_RNA) where: Base-Base interactions energy: -1521.776 where: short stacking energy: -652.841 Base-Backbone interact. energy: -2.404 local terms energy: -680.833210 where: bonds (distance) C4'-P energy: -135.506 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -137.066 flat angles P-C4'-P energy: -104.352 tors. eta vs tors. theta energy: -177.334 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2071.206463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.206463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.566555 (E_RNA) where: Base-Base interactions energy: -1474.318 where: short stacking energy: -611.264 Base-Backbone interact. energy: -1.822 local terms energy: -604.425915 where: bonds (distance) C4'-P energy: -112.090 bonds (distance) P-C4' energy: -137.928 flat angles C4'-P-C4' energy: -122.626 flat angles P-C4'-P energy: -68.276 tors. eta vs tors. theta energy: -163.506 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1919.791237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.791237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.377074 (E_RNA) where: Base-Base interactions energy: -1326.672 where: short stacking energy: -530.822 Base-Backbone interact. energy: -0.364 local terms energy: -602.340851 where: bonds (distance) C4'-P energy: -126.752 bonds (distance) P-C4' energy: -121.326 flat angles C4'-P-C4' energy: -147.604 flat angles P-C4'-P energy: -84.946 tors. eta vs tors. theta energy: -121.714 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1891.580781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.580781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.306622 (E_RNA) where: Base-Base interactions energy: -1339.573 where: short stacking energy: -537.830 Base-Backbone interact. energy: 2.800 local terms energy: -565.534135 where: bonds (distance) C4'-P energy: -101.840 bonds (distance) P-C4' energy: -137.577 flat angles C4'-P-C4' energy: -127.792 flat angles P-C4'-P energy: -63.720 tors. eta vs tors. theta energy: -134.605 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2728.216719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.216719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.271087 (E_RNA) where: Base-Base interactions energy: -1888.618 where: short stacking energy: -799.750 Base-Backbone interact. energy: -4.621 local terms energy: -843.031343 where: bonds (distance) C4'-P energy: -152.935 bonds (distance) P-C4' energy: -156.688 flat angles C4'-P-C4' energy: -175.918 flat angles P-C4'-P energy: -118.796 tors. eta vs tors. theta energy: -238.695 Dist. restrs. and SS energy: 8.054 (S_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: 75 Temperature: 0.950000 Total energy: -2609.528432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.528432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.105415 (E_RNA) where: Base-Base interactions energy: -1789.571 where: short stacking energy: -768.662 Base-Backbone interact. energy: 2.025 local terms energy: -826.559653 where: bonds (distance) C4'-P energy: -143.681 bonds (distance) P-C4' energy: -149.897 flat angles C4'-P-C4' energy: -175.604 flat angles P-C4'-P energy: -114.719 tors. eta vs tors. theta energy: -242.659 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2547.927060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.927060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.744810 (E_RNA) where: Base-Base interactions energy: -1767.074 where: short stacking energy: -757.792 Base-Backbone interact. energy: -4.788 local terms energy: -777.881944 where: bonds (distance) C4'-P energy: -134.651 bonds (distance) P-C4' energy: -135.380 flat angles C4'-P-C4' energy: -173.179 flat angles P-C4'-P energy: -111.126 tors. eta vs tors. theta energy: -223.546 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2435.386600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.386600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.503271 (E_RNA) where: Base-Base interactions energy: -1700.923 where: short stacking energy: -717.397 Base-Backbone interact. energy: 0.856 local terms energy: -737.436828 where: bonds (distance) C4'-P energy: -131.665 bonds (distance) P-C4' energy: -135.563 flat angles C4'-P-C4' energy: -161.286 flat angles P-C4'-P energy: -105.786 tors. eta vs tors. theta energy: -203.137 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2389.778663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.778663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.034894 (E_RNA) where: Base-Base interactions energy: -1661.702 where: short stacking energy: -694.461 Base-Backbone interact. energy: -2.085 local terms energy: -728.247208 where: bonds (distance) C4'-P energy: -135.908 bonds (distance) P-C4' energy: -114.902 flat angles C4'-P-C4' energy: -162.782 flat angles P-C4'-P energy: -111.443 tors. eta vs tors. theta energy: -203.211 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2288.398785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.054524 (E_RNA) where: Base-Base interactions energy: -1603.744 where: short stacking energy: -647.435 Base-Backbone interact. energy: -3.647 local terms energy: -685.663081 where: bonds (distance) C4'-P energy: -129.726 bonds (distance) P-C4' energy: -127.457 flat angles C4'-P-C4' energy: -152.910 flat angles P-C4'-P energy: -86.264 tors. eta vs tors. theta energy: -189.307 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2228.350991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.350991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.611409 (E_RNA) where: Base-Base interactions energy: -1569.337 where: short stacking energy: -617.415 Base-Backbone interact. energy: 2.082 local terms energy: -664.356540 where: bonds (distance) C4'-P energy: -137.074 bonds (distance) P-C4' energy: -109.333 flat angles C4'-P-C4' energy: -149.006 flat angles P-C4'-P energy: -91.524 tors. eta vs tors. theta energy: -177.419 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2061.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.018862 (E_RNA) where: Base-Base interactions energy: -1434.984 where: short stacking energy: -568.603 Base-Backbone interact. energy: -3.816 local terms energy: -630.218036 where: bonds (distance) C4'-P energy: -123.064 bonds (distance) P-C4' energy: -132.092 flat angles C4'-P-C4' energy: -138.129 flat angles P-C4'-P energy: -88.087 tors. eta vs tors. theta energy: -148.846 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1996.522667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.522667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.063179 (E_RNA) where: Base-Base interactions energy: -1417.485 where: short stacking energy: -578.100 Base-Backbone interact. energy: -2.375 local terms energy: -582.202857 where: bonds (distance) C4'-P energy: -114.800 bonds (distance) P-C4' energy: -117.163 flat angles C4'-P-C4' energy: -119.542 flat angles P-C4'-P energy: -83.789 tors. eta vs tors. theta energy: -146.909 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1892.897946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.897946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.114973 (E_RNA) where: Base-Base interactions energy: -1347.963 where: short stacking energy: -522.094 Base-Backbone interact. energy: 3.091 local terms energy: -555.243522 where: bonds (distance) C4'-P energy: -119.370 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -77.834 tors. eta vs tors. theta energy: -118.903 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2745.944126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.944126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.161319 (E_RNA) where: Base-Base interactions energy: -1935.387 where: short stacking energy: -835.358 Base-Backbone interact. energy: -3.513 local terms energy: -816.261562 where: bonds (distance) C4'-P energy: -144.390 bonds (distance) P-C4' energy: -147.451 flat angles C4'-P-C4' energy: -165.202 flat angles P-C4'-P energy: -111.150 tors. eta vs tors. theta energy: -248.069 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2630.883482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.883482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.782018 (E_RNA) where: Base-Base interactions energy: -1808.097 where: short stacking energy: -787.074 Base-Backbone interact. energy: -2.768 local terms energy: -825.917284 where: bonds (distance) C4'-P energy: -136.288 bonds (distance) P-C4' energy: -154.558 flat angles C4'-P-C4' energy: -180.146 flat angles P-C4'-P energy: -113.175 tors. eta vs tors. theta energy: -241.750 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2551.187255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.187255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.083982 (E_RNA) where: Base-Base interactions energy: -1751.124 where: short stacking energy: -712.174 Base-Backbone interact. energy: -1.299 local terms energy: -800.661802 where: bonds (distance) C4'-P energy: -149.523 bonds (distance) P-C4' energy: -148.763 flat angles C4'-P-C4' energy: -170.662 flat angles P-C4'-P energy: -116.074 tors. eta vs tors. theta energy: -215.640 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2462.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.515437 (E_RNA) where: Base-Base interactions energy: -1695.142 where: short stacking energy: -722.363 Base-Backbone interact. energy: -2.454 local terms energy: -767.919436 where: bonds (distance) C4'-P energy: -136.846 bonds (distance) P-C4' energy: -145.504 flat angles C4'-P-C4' energy: -160.801 flat angles P-C4'-P energy: -107.328 tors. eta vs tors. theta energy: -217.440 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2433.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.493275 (E_RNA) where: Base-Base interactions energy: -1700.347 where: short stacking energy: -696.413 Base-Backbone interact. energy: 0.268 local terms energy: -737.414022 where: bonds (distance) C4'-P energy: -141.741 bonds (distance) P-C4' energy: -118.661 flat angles C4'-P-C4' energy: -159.396 flat angles P-C4'-P energy: -104.533 tors. eta vs tors. theta energy: -213.083 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2263.651709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.651709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.988025 (E_RNA) where: Base-Base interactions energy: -1588.821 where: short stacking energy: -637.886 Base-Backbone interact. energy: -2.817 local terms energy: -675.349623 where: bonds (distance) C4'-P energy: -137.295 bonds (distance) P-C4' energy: -139.957 flat angles C4'-P-C4' energy: -144.610 flat angles P-C4'-P energy: -68.720 tors. eta vs tors. theta energy: -184.768 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2201.253614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.807942 (E_RNA) where: Base-Base interactions energy: -1555.852 where: short stacking energy: -644.904 Base-Backbone interact. energy: 5.380 local terms energy: -660.335260 where: bonds (distance) C4'-P energy: -113.341 bonds (distance) P-C4' energy: -134.831 flat angles C4'-P-C4' energy: -149.289 flat angles P-C4'-P energy: -77.195 tors. eta vs tors. theta energy: -185.679 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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2029.768803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.768803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.784248 (E_RNA) where: Base-Base interactions energy: -1448.792 where: short stacking energy: -554.451 Base-Backbone interact. energy: -0.508 local terms energy: -591.484240 where: bonds (distance) C4'-P energy: -128.584 bonds (distance) P-C4' energy: -119.405 flat angles C4'-P-C4' energy: -116.863 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -136.228 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1938.030378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.275267 (E_RNA) where: Base-Base interactions energy: -1349.488 where: short stacking energy: -538.561 Base-Backbone interact. energy: 1.121 local terms energy: -603.908428 where: bonds (distance) C4'-P energy: -141.742 bonds (distance) P-C4' energy: -112.744 flat angles C4'-P-C4' energy: -138.609 flat angles P-C4'-P energy: -78.622 tors. eta vs tors. theta energy: -132.192 Dist. restrs. and SS energy: 14.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1915.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.091624 (E_RNA) where: Base-Base interactions energy: -1379.309 where: short stacking energy: -567.111 Base-Backbone interact. energy: -0.423 local terms energy: -553.360075 where: bonds (distance) C4'-P energy: -96.279 bonds (distance) P-C4' energy: -114.906 flat angles C4'-P-C4' energy: -129.611 flat angles P-C4'-P energy: -70.499 tors. eta vs tors. theta energy: -142.064 Dist. restrs. and SS energy: 17.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2728.321946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.321946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.267664 (E_RNA) where: Base-Base interactions energy: -1890.787 where: short stacking energy: -805.775 Base-Backbone interact. energy: -5.645 local terms energy: -839.835671 where: bonds (distance) C4'-P energy: -158.738 bonds (distance) P-C4' energy: -155.823 flat angles C4'-P-C4' energy: -170.317 flat angles P-C4'-P energy: -107.998 tors. eta vs tors. theta energy: -246.959 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2652.834648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.834648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.741516 (E_RNA) where: Base-Base interactions energy: -1842.594 where: short stacking energy: -778.184 Base-Backbone interact. energy: 0.755 local terms energy: -815.902391 where: bonds (distance) C4'-P energy: -160.072 bonds (distance) P-C4' energy: -135.965 flat angles C4'-P-C4' energy: -177.706 flat angles P-C4'-P energy: -102.469 tors. eta vs tors. theta energy: -239.691 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2555.194285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.194285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.661266 (E_RNA) where: Base-Base interactions energy: -1739.559 where: short stacking energy: -752.288 Base-Backbone interact. energy: -2.652 local terms energy: -816.449860 where: bonds (distance) C4'-P energy: -147.282 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -177.143 flat angles P-C4'-P energy: -116.730 tors. eta vs tors. theta energy: -236.260 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2453.593744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.593744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.768620 (E_RNA) where: Base-Base interactions energy: -1678.195 where: short stacking energy: -715.611 Base-Backbone interact. energy: -5.124 local terms energy: -774.449358 where: bonds (distance) C4'-P energy: -151.393 bonds (distance) P-C4' energy: -144.561 flat angles C4'-P-C4' energy: -169.592 flat angles P-C4'-P energy: -105.670 tors. eta vs tors. theta energy: -203.233 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2383.066087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.066087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.197300 (E_RNA) where: Base-Base interactions energy: -1645.559 where: short stacking energy: -684.422 Base-Backbone interact. energy: -2.226 local terms energy: -738.412297 where: bonds (distance) C4'-P energy: -117.484 bonds (distance) P-C4' energy: -144.259 flat angles C4'-P-C4' energy: -156.668 flat angles P-C4'-P energy: -121.888 tors. eta vs tors. theta energy: -198.114 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2260.486022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.486022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.284179 (E_RNA) where: Base-Base interactions energy: -1581.643 where: short stacking energy: -646.750 Base-Backbone interact. energy: -1.317 local terms energy: -685.325099 where: bonds (distance) C4'-P energy: -122.267 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -148.634 flat angles P-C4'-P energy: -99.488 tors. eta vs tors. theta energy: -185.866 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2218.945257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.945257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.672082 (E_RNA) where: Base-Base interactions energy: -1549.211 where: short stacking energy: -639.472 Base-Backbone interact. energy: -2.438 local terms energy: -672.022994 where: bonds (distance) C4'-P energy: -113.514 bonds (distance) P-C4' energy: -124.925 flat angles C4'-P-C4' energy: -147.497 flat angles P-C4'-P energy: -94.973 tors. eta vs tors. theta energy: -191.114 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2046.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.289400 (E_RNA) where: Base-Base interactions energy: -1409.527 where: short stacking energy: -581.902 Base-Backbone interact. energy: 1.031 local terms energy: -645.793473 where: bonds (distance) C4'-P energy: -134.720 bonds (distance) P-C4' energy: -117.900 flat angles C4'-P-C4' energy: -146.867 flat angles P-C4'-P energy: -93.871 tors. eta vs tors. theta energy: -152.435 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2000.840843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.840843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.299548 (E_RNA) where: Base-Base interactions energy: -1388.332 where: short stacking energy: -551.925 Base-Backbone interact. energy: -1.369 local terms energy: -617.598522 where: bonds (distance) C4'-P energy: -117.561 bonds (distance) P-C4' energy: -137.194 flat angles C4'-P-C4' energy: -128.793 flat angles P-C4'-P energy: -99.680 tors. eta vs tors. theta energy: -134.371 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1907.176998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.176998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.115928 (E_RNA) where: Base-Base interactions energy: -1338.532 where: short stacking energy: -554.165 Base-Backbone interact. energy: -1.096 local terms energy: -577.488196 where: bonds (distance) C4'-P energy: -127.113 bonds (distance) P-C4' energy: -100.943 flat angles C4'-P-C4' energy: -125.931 flat angles P-C4'-P energy: -84.878 tors. eta vs tors. theta energy: -138.622 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2733.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.214803 (E_RNA) where: Base-Base interactions energy: -1880.336 where: short stacking energy: -810.686 Base-Backbone interact. energy: -1.850 local terms energy: -859.029565 where: bonds (distance) C4'-P energy: -161.382 bonds (distance) P-C4' energy: -155.335 flat angles C4'-P-C4' energy: -173.184 flat angles P-C4'-P energy: -131.939 tors. eta vs tors. theta energy: -237.190 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2654.282115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.282115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.969506 (E_RNA) where: Base-Base interactions energy: -1845.051 where: short stacking energy: -784.081 Base-Backbone interact. energy: -3.201 local terms energy: -812.717378 where: bonds (distance) C4'-P energy: -139.676 bonds (distance) P-C4' energy: -145.985 flat angles C4'-P-C4' energy: -177.804 flat angles P-C4'-P energy: -107.140 tors. eta vs tors. theta energy: -242.112 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2530.851594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.851594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.572008 (E_RNA) where: Base-Base interactions energy: -1756.418 where: short stacking energy: -741.012 Base-Backbone interact. energy: -3.459 local terms energy: -772.694844 where: bonds (distance) C4'-P energy: -142.219 bonds (distance) P-C4' energy: -148.431 flat angles C4'-P-C4' energy: -157.892 flat angles P-C4'-P energy: -110.423 tors. eta vs tors. theta energy: -213.730 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2413.103311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.103311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.044127 (E_RNA) where: Base-Base interactions energy: -1679.210 where: short stacking energy: -686.265 Base-Backbone interact. energy: -0.627 local terms energy: -735.206849 where: bonds (distance) C4'-P energy: -140.617 bonds (distance) P-C4' energy: -116.315 flat angles C4'-P-C4' energy: -163.729 flat angles P-C4'-P energy: -107.512 tors. eta vs tors. theta energy: -207.034 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2349.120643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.120643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.187194 (E_RNA) where: Base-Base interactions energy: -1612.886 where: short stacking energy: -691.621 Base-Backbone interact. energy: 3.351 local terms energy: -742.652626 where: bonds (distance) C4'-P energy: -133.185 bonds (distance) P-C4' energy: -138.888 flat angles C4'-P-C4' energy: -168.624 flat angles P-C4'-P energy: -100.199 tors. eta vs tors. theta energy: -201.758 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2243.726140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.726140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.521480 (E_RNA) where: Base-Base interactions energy: -1573.983 where: short stacking energy: -658.840 Base-Backbone interact. energy: -3.053 local terms energy: -676.486318 where: bonds (distance) C4'-P energy: -142.420 bonds (distance) P-C4' energy: -119.479 flat angles C4'-P-C4' energy: -147.431 flat angles P-C4'-P energy: -90.883 tors. eta vs tors. theta energy: -176.273 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2257.534775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.534775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.132028 (E_RNA) where: Base-Base interactions energy: -1566.281 where: short stacking energy: -676.881 Base-Backbone interact. energy: 3.879 local terms energy: -699.730037 where: bonds (distance) C4'-P energy: -123.344 bonds (distance) P-C4' energy: -142.535 flat angles C4'-P-C4' energy: -154.058 flat angles P-C4'-P energy: -77.794 tors. eta vs tors. theta energy: -201.998 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2087.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.462147 (E_RNA) where: Base-Base interactions energy: -1439.217 where: short stacking energy: -585.826 Base-Backbone interact. energy: -0.818 local terms energy: -655.426961 where: bonds (distance) C4'-P energy: -118.323 bonds (distance) P-C4' energy: -136.835 flat angles C4'-P-C4' energy: -138.451 flat angles P-C4'-P energy: -105.073 tors. eta vs tors. theta energy: -156.745 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1973.550501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.550501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.008838 (E_RNA) where: Base-Base interactions energy: -1418.563 where: short stacking energy: -542.044 Base-Backbone interact. energy: -3.222 local terms energy: -559.223428 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -129.913 flat angles C4'-P-C4' energy: -119.966 flat angles P-C4'-P energy: -74.735 tors. eta vs tors. theta energy: -127.167 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1914.987127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.987127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.990822 (E_RNA) where: Base-Base interactions energy: -1346.259 where: short stacking energy: -533.866 Base-Backbone interact. energy: -1.199 local terms energy: -574.532225 where: bonds (distance) C4'-P energy: -104.095 bonds (distance) P-C4' energy: -134.572 flat angles C4'-P-C4' energy: -139.111 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -133.003 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2735.584195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.584195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.810420 (E_RNA) where: Base-Base interactions energy: -1893.021 where: short stacking energy: -806.229 Base-Backbone interact. energy: -2.295 local terms energy: -850.494777 where: bonds (distance) C4'-P energy: -146.177 bonds (distance) P-C4' energy: -154.884 flat angles C4'-P-C4' energy: -179.692 flat angles P-C4'-P energy: -132.064 tors. eta vs tors. theta energy: -237.678 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2658.653426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.789444 (E_RNA) where: Base-Base interactions energy: -1835.787 where: short stacking energy: -785.614 Base-Backbone interact. energy: -2.794 local terms energy: -823.208659 where: bonds (distance) C4'-P energy: -147.426 bonds (distance) P-C4' energy: -159.662 flat angles C4'-P-C4' energy: -172.492 flat angles P-C4'-P energy: -114.674 tors. eta vs tors. theta energy: -228.955 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2552.654492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.654492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.246063 (E_RNA) where: Base-Base interactions energy: -1768.269 where: short stacking energy: -741.493 Base-Backbone interact. energy: -3.942 local terms energy: -783.035231 where: bonds (distance) C4'-P energy: -145.774 bonds (distance) P-C4' energy: -145.558 flat angles C4'-P-C4' energy: -164.181 flat angles P-C4'-P energy: -105.615 tors. eta vs tors. theta energy: -221.908 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2433.579856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.579856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.433089 (E_RNA) where: Base-Base interactions energy: -1678.303 where: short stacking energy: -717.182 Base-Backbone interact. energy: -3.024 local terms energy: -757.105532 where: bonds (distance) C4'-P energy: -133.279 bonds (distance) P-C4' energy: -142.183 flat angles C4'-P-C4' energy: -168.987 flat angles P-C4'-P energy: -102.575 tors. eta vs tors. theta energy: -210.081 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2387.726660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.726660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.319271 (E_RNA) where: Base-Base interactions energy: -1650.668 where: short stacking energy: -690.952 Base-Backbone interact. energy: -0.167 local terms energy: -739.483724 where: bonds (distance) C4'-P energy: -130.490 bonds (distance) P-C4' energy: -137.152 flat angles C4'-P-C4' energy: -160.783 flat angles P-C4'-P energy: -99.075 tors. eta vs tors. theta energy: -211.982 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2288.487932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.487932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.131823 (E_RNA) where: Base-Base interactions energy: -1586.843 where: short stacking energy: -654.638 Base-Backbone interact. energy: -2.661 local terms energy: -700.628396 where: bonds (distance) C4'-P energy: -114.165 bonds (distance) P-C4' energy: -129.686 flat angles C4'-P-C4' energy: -158.761 flat angles P-C4'-P energy: -105.016 tors. eta vs tors. theta energy: -193.000 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2194.628065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.465218 (E_RNA) where: Base-Base interactions energy: -1530.869 where: short stacking energy: -646.939 Base-Backbone interact. energy: 1.459 local terms energy: -676.055629 where: bonds (distance) C4'-P energy: -134.001 bonds (distance) P-C4' energy: -132.320 flat angles C4'-P-C4' energy: -141.213 flat angles P-C4'-P energy: -99.393 tors. eta vs tors. theta energy: -169.130 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2077.895739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.895739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.157280 (E_RNA) where: Base-Base interactions energy: -1460.585 where: short stacking energy: -601.044 Base-Backbone interact. energy: 0.693 local terms energy: -625.264737 where: bonds (distance) C4'-P energy: -114.654 bonds (distance) P-C4' energy: -131.361 flat angles C4'-P-C4' energy: -145.891 flat angles P-C4'-P energy: -78.508 tors. eta vs tors. theta energy: -154.851 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1934.385923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.385923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.800311 (E_RNA) where: Base-Base interactions energy: -1384.074 where: short stacking energy: -552.884 Base-Backbone interact. energy: 0.201 local terms energy: -561.927614 where: bonds (distance) C4'-P energy: -111.129 bonds (distance) P-C4' energy: -120.535 flat angles C4'-P-C4' energy: -124.416 flat angles P-C4'-P energy: -79.076 tors. eta vs tors. theta energy: -126.772 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1934.729155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.729155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.099694 (E_RNA) where: Base-Base interactions energy: -1348.489 where: short stacking energy: -535.125 Base-Backbone interact. energy: -0.912 local terms energy: -590.698258 where: bonds (distance) C4'-P energy: -119.425 bonds (distance) P-C4' energy: -110.964 flat angles C4'-P-C4' energy: -136.440 flat angles P-C4'-P energy: -85.139 tors. eta vs tors. theta energy: -138.730 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2724.035490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.035490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.398325 (E_RNA) where: Base-Base interactions energy: -1938.812 where: short stacking energy: -817.326 Base-Backbone interact. energy: -4.436 local terms energy: -790.149747 where: bonds (distance) C4'-P energy: -133.094 bonds (distance) P-C4' energy: -133.927 flat angles C4'-P-C4' energy: -171.591 flat angles P-C4'-P energy: -114.058 tors. eta vs tors. theta energy: -237.480 Dist. restrs. and SS energy: 9.363 (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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2601.810178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.810178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.500360 (E_RNA) where: Base-Base interactions energy: -1793.748 where: short stacking energy: -780.197 Base-Backbone interact. energy: -1.991 local terms energy: -809.761739 where: bonds (distance) C4'-P energy: -153.437 bonds (distance) P-C4' energy: -145.090 flat angles C4'-P-C4' energy: -175.396 flat angles P-C4'-P energy: -103.167 tors. eta vs tors. theta energy: -232.672 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2554.550268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.550268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.080761 (E_RNA) where: Base-Base interactions energy: -1744.675 where: short stacking energy: -746.567 Base-Backbone interact. energy: -5.682 local terms energy: -807.723464 where: bonds (distance) C4'-P energy: -153.556 bonds (distance) P-C4' energy: -137.578 flat angles C4'-P-C4' energy: -163.551 flat angles P-C4'-P energy: -121.495 tors. eta vs tors. theta energy: -231.543 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2453.663845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.663845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.053821 (E_RNA) where: Base-Base interactions energy: -1707.517 where: short stacking energy: -716.512 Base-Backbone interact. energy: -3.399 local terms energy: -750.137636 where: bonds (distance) C4'-P energy: -150.718 bonds (distance) P-C4' energy: -133.481 flat angles C4'-P-C4' energy: -157.430 flat angles P-C4'-P energy: -96.968 tors. eta vs tors. theta energy: -211.540 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2408.883477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.883477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.422583 (E_RNA) where: Base-Base interactions energy: -1689.130 where: short stacking energy: -710.540 Base-Backbone interact. energy: 2.517 local terms energy: -725.808757 where: bonds (distance) C4'-P energy: -124.507 bonds (distance) P-C4' energy: -124.464 flat angles C4'-P-C4' energy: -166.334 flat angles P-C4'-P energy: -97.263 tors. eta vs tors. theta energy: -213.240 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2314.432547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.753610 (E_RNA) where: Base-Base interactions energy: -1637.764 where: short stacking energy: -664.581 Base-Backbone interact. energy: -2.875 local terms energy: -677.114231 where: bonds (distance) C4'-P energy: -124.256 bonds (distance) P-C4' energy: -135.050 flat angles C4'-P-C4' energy: -145.648 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -188.298 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2160.450454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.450454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.807654 (E_RNA) where: Base-Base interactions energy: -1522.935 where: short stacking energy: -639.367 Base-Backbone interact. energy: -2.253 local terms energy: -643.619622 where: bonds (distance) C4'-P energy: -107.688 bonds (distance) P-C4' energy: -124.753 flat angles C4'-P-C4' energy: -143.122 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -184.687 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2059.911660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.911660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.477645 (E_RNA) where: Base-Base interactions energy: -1439.897 where: short stacking energy: -586.898 Base-Backbone interact. energy: -3.481 local terms energy: -626.099830 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -138.737 flat angles C4'-P-C4' energy: -152.817 flat angles P-C4'-P energy: -77.085 tors. eta vs tors. theta energy: -152.675 Dist. restrs. and SS energy: 9.566 (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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1966.101275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.101275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.090714 (E_RNA) where: Base-Base interactions energy: -1391.308 where: short stacking energy: -532.189 Base-Backbone interact. energy: 5.300 local terms energy: -584.082257 where: bonds (distance) C4'-P energy: -106.511 bonds (distance) P-C4' energy: -124.863 flat angles C4'-P-C4' energy: -128.174 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -133.638 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1904.909904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.909904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.596372 (E_RNA) where: Base-Base interactions energy: -1347.742 where: short stacking energy: -526.470 Base-Backbone interact. energy: 1.567 local terms energy: -572.420645 where: bonds (distance) C4'-P energy: -103.523 bonds (distance) P-C4' energy: -121.623 flat angles C4'-P-C4' energy: -142.920 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -139.622 Dist. restrs. and SS energy: 13.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2729.980573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.980573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.916532 (E_RNA) where: Base-Base interactions energy: -1901.736 where: short stacking energy: -785.986 Base-Backbone interact. energy: -2.308 local terms energy: -834.872776 where: bonds (distance) C4'-P energy: -167.516 bonds (distance) P-C4' energy: -146.393 flat angles C4'-P-C4' energy: -164.814 flat angles P-C4'-P energy: -120.438 tors. eta vs tors. theta energy: -235.712 Dist. restrs. and SS energy: 8.936 (S_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: 81 Temperature: 0.950000 Total energy: -2634.896632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.896632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.219256 (E_RNA) where: Base-Base interactions energy: -1804.204 where: short stacking energy: -794.458 Base-Backbone interact. energy: -2.759 local terms energy: -832.256325 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -146.617 flat angles C4'-P-C4' energy: -183.322 flat angles P-C4'-P energy: -123.071 tors. eta vs tors. theta energy: -238.128 Dist. restrs. and SS energy: 4.323 (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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2545.220831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.220831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.221161 (E_RNA) where: Base-Base interactions energy: -1770.274 where: short stacking energy: -764.949 Base-Backbone interact. energy: -5.810 local terms energy: -772.137671 where: bonds (distance) C4'-P energy: -145.577 bonds (distance) P-C4' energy: -133.935 flat angles C4'-P-C4' energy: -168.995 flat angles P-C4'-P energy: -98.052 tors. eta vs tors. theta energy: -225.579 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2472.672125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.672125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.868205 (E_RNA) where: Base-Base interactions energy: -1720.478 where: short stacking energy: -728.511 Base-Backbone interact. energy: 0.487 local terms energy: -760.877214 where: bonds (distance) C4'-P energy: -135.896 bonds (distance) P-C4' energy: -137.925 flat angles C4'-P-C4' energy: -167.793 flat angles P-C4'-P energy: -99.270 tors. eta vs tors. theta energy: -219.993 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2449.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.415314 (E_RNA) where: Base-Base interactions energy: -1692.940 where: short stacking energy: -712.920 Base-Backbone interact. energy: -5.819 local terms energy: -756.656672 where: bonds (distance) C4'-P energy: -135.560 bonds (distance) P-C4' energy: -140.710 flat angles C4'-P-C4' energy: -153.415 flat angles P-C4'-P energy: -110.607 tors. eta vs tors. theta energy: -216.366 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2256.298090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.298090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.263393 (E_RNA) where: Base-Base interactions energy: -1595.954 where: short stacking energy: -654.602 Base-Backbone interact. energy: -3.047 local terms energy: -660.261950 where: bonds (distance) C4'-P energy: -120.988 bonds (distance) P-C4' energy: -125.643 flat angles C4'-P-C4' energy: -142.966 flat angles P-C4'-P energy: -88.525 tors. eta vs tors. theta energy: -182.140 Dist. restrs. and SS energy: 2.965 (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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2144.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.766187 (E_RNA) where: Base-Base interactions energy: -1498.504 where: short stacking energy: -616.606 Base-Backbone interact. energy: 3.394 local terms energy: -659.655728 where: bonds (distance) C4'-P energy: -104.413 bonds (distance) P-C4' energy: -142.599 flat angles C4'-P-C4' energy: -144.034 flat angles P-C4'-P energy: -87.716 tors. eta vs tors. theta energy: -180.894 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2059.961345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.961345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.063712 (E_RNA) where: Base-Base interactions energy: -1423.972 where: short stacking energy: -590.902 Base-Backbone interact. energy: -0.301 local terms energy: -641.790435 where: bonds (distance) C4'-P energy: -117.900 bonds (distance) P-C4' energy: -129.783 flat angles C4'-P-C4' energy: -154.622 flat angles P-C4'-P energy: -91.592 tors. eta vs tors. theta energy: -147.893 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1992.141517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.141517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.176196 (E_RNA) where: Base-Base interactions energy: -1389.621 where: short stacking energy: -549.027 Base-Backbone interact. energy: 8.266 local terms energy: -616.821343 where: bonds (distance) C4'-P energy: -130.502 bonds (distance) P-C4' energy: -128.011 flat angles C4'-P-C4' energy: -126.634 flat angles P-C4'-P energy: -87.706 tors. eta vs tors. theta energy: -143.968 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1898.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.506939 (E_RNA) where: Base-Base interactions energy: -1301.452 where: short stacking energy: -519.997 Base-Backbone interact. energy: -0.653 local terms energy: -612.402544 where: bonds (distance) C4'-P energy: -141.564 bonds (distance) P-C4' energy: -112.934 flat angles C4'-P-C4' energy: -136.405 flat angles P-C4'-P energy: -72.314 tors. eta vs tors. theta energy: -149.185 Dist. restrs. and SS energy: 16.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2745.261091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.261091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.234375 (E_RNA) where: Base-Base interactions energy: -1909.594 where: short stacking energy: -811.183 Base-Backbone interact. energy: -4.020 local terms energy: -839.620296 where: bonds (distance) C4'-P energy: -148.073 bonds (distance) P-C4' energy: -157.318 flat angles C4'-P-C4' energy: -173.075 flat angles P-C4'-P energy: -118.231 tors. eta vs tors. theta energy: -242.924 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2669.120566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.120566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.766807 (E_RNA) where: Base-Base interactions energy: -1843.371 where: short stacking energy: -825.700 Base-Backbone interact. energy: -6.572 local terms energy: -825.823564 where: bonds (distance) C4'-P energy: -133.293 bonds (distance) P-C4' energy: -142.992 flat angles C4'-P-C4' energy: -179.567 flat angles P-C4'-P energy: -112.522 tors. eta vs tors. theta energy: -257.450 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2486.382664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.382664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.360631 (E_RNA) where: Base-Base interactions energy: -1703.918 where: short stacking energy: -719.250 Base-Backbone interact. energy: -0.256 local terms energy: -786.186003 where: bonds (distance) C4'-P energy: -135.160 bonds (distance) P-C4' energy: -148.664 flat angles C4'-P-C4' energy: -169.557 flat angles P-C4'-P energy: -109.372 tors. eta vs tors. theta energy: -223.433 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2458.724413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.724413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.482991 (E_RNA) where: Base-Base interactions energy: -1698.655 where: short stacking energy: -729.024 Base-Backbone interact. energy: 7.397 local terms energy: -771.224626 where: bonds (distance) C4'-P energy: -142.968 bonds (distance) P-C4' energy: -150.615 flat angles C4'-P-C4' energy: -148.719 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -227.115 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2364.951177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.951177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.390772 (E_RNA) where: Base-Base interactions energy: -1628.118 where: short stacking energy: -668.317 Base-Backbone interact. energy: -1.572 local terms energy: -738.700844 where: bonds (distance) C4'-P energy: -107.843 bonds (distance) P-C4' energy: -148.544 flat angles C4'-P-C4' energy: -165.469 flat angles P-C4'-P energy: -113.720 tors. eta vs tors. theta energy: -203.125 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2266.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.258150 (E_RNA) where: Base-Base interactions energy: -1557.999 where: short stacking energy: -663.430 Base-Backbone interact. energy: -1.154 local terms energy: -712.104888 where: bonds (distance) C4'-P energy: -148.143 bonds (distance) P-C4' energy: -138.390 flat angles C4'-P-C4' energy: -150.363 flat angles P-C4'-P energy: -96.447 tors. eta vs tors. theta energy: -178.761 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2130.861148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.861148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.898827 (E_RNA) where: Base-Base interactions energy: -1492.277 where: short stacking energy: -619.564 Base-Backbone interact. energy: -1.899 local terms energy: -645.722493 where: bonds (distance) C4'-P energy: -135.027 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -153.241 flat angles P-C4'-P energy: -77.048 tors. eta vs tors. theta energy: -166.785 Dist. restrs. and SS energy: 9.038 (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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2118.083977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.083977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.048620 (E_RNA) where: Base-Base interactions energy: -1463.220 where: short stacking energy: -611.408 Base-Backbone interact. energy: -4.310 local terms energy: -658.518147 where: bonds (distance) C4'-P energy: -111.567 bonds (distance) P-C4' energy: -115.663 flat angles C4'-P-C4' energy: -146.479 flat angles P-C4'-P energy: -102.747 tors. eta vs tors. theta energy: -182.061 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1980.265090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.265090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.837167 (E_RNA) where: Base-Base interactions energy: -1399.084 where: short stacking energy: -584.362 Base-Backbone interact. energy: 1.034 local terms energy: -591.787449 where: bonds (distance) C4'-P energy: -99.783 bonds (distance) P-C4' energy: -120.917 flat angles C4'-P-C4' energy: -135.503 flat angles P-C4'-P energy: -79.378 tors. eta vs tors. theta energy: -156.206 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1880.471812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.471812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.349049 (E_RNA) where: Base-Base interactions energy: -1312.275 where: short stacking energy: -533.254 Base-Backbone interact. energy: 3.419 local terms energy: -578.492619 where: bonds (distance) C4'-P energy: -122.197 bonds (distance) P-C4' energy: -116.886 flat angles C4'-P-C4' energy: -127.277 flat angles P-C4'-P energy: -83.187 tors. eta vs tors. theta energy: -128.947 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2768.130512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.451193 (E_RNA) where: Base-Base interactions energy: -1940.997 where: short stacking energy: -805.408 Base-Backbone interact. energy: -2.680 local terms energy: -832.774821 where: bonds (distance) C4'-P energy: -140.697 bonds (distance) P-C4' energy: -150.988 flat angles C4'-P-C4' energy: -189.686 flat angles P-C4'-P energy: -113.624 tors. eta vs tors. theta energy: -237.780 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2667.928586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.928586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.320818 (E_RNA) where: Base-Base interactions energy: -1875.963 where: short stacking energy: -804.024 Base-Backbone interact. energy: -4.529 local terms energy: -791.829149 where: bonds (distance) C4'-P energy: -136.213 bonds (distance) P-C4' energy: -148.047 flat angles C4'-P-C4' energy: -154.633 flat angles P-C4'-P energy: -109.425 tors. eta vs tors. theta energy: -243.511 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2497.836289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.836289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.661788 (E_RNA) where: Base-Base interactions energy: -1746.819 where: short stacking energy: -729.797 Base-Backbone interact. energy: -0.755 local terms energy: -753.087118 where: bonds (distance) C4'-P energy: -134.735 bonds (distance) P-C4' energy: -129.972 flat angles C4'-P-C4' energy: -162.195 flat angles P-C4'-P energy: -113.533 tors. eta vs tors. theta energy: -212.653 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2517.321648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.321648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.460397 (E_RNA) where: Base-Base interactions energy: -1764.883 where: short stacking energy: -759.805 Base-Backbone interact. energy: -4.049 local terms energy: -750.528459 where: bonds (distance) C4'-P energy: -121.600 bonds (distance) P-C4' energy: -141.190 flat angles C4'-P-C4' energy: -156.152 flat angles P-C4'-P energy: -111.956 tors. eta vs tors. theta energy: -219.629 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2365.851522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.851522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.317947 (E_RNA) where: Base-Base interactions energy: -1643.984 where: short stacking energy: -691.018 Base-Backbone interact. energy: -0.485 local terms energy: -724.849293 where: bonds (distance) C4'-P energy: -124.057 bonds (distance) P-C4' energy: -144.404 flat angles C4'-P-C4' energy: -164.611 flat angles P-C4'-P energy: -103.197 tors. eta vs tors. theta energy: -188.580 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2243.508262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.508262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.357146 (E_RNA) where: Base-Base interactions energy: -1555.581 where: short stacking energy: -628.892 Base-Backbone interact. energy: -2.359 local terms energy: -688.417771 where: bonds (distance) C4'-P energy: -135.081 bonds (distance) P-C4' energy: -130.672 flat angles C4'-P-C4' energy: -146.903 flat angles P-C4'-P energy: -92.112 tors. eta vs tors. theta energy: -183.649 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2161.817734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.817734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.401674 (E_RNA) where: Base-Base interactions energy: -1526.847 where: short stacking energy: -597.546 Base-Backbone interact. energy: -4.396 local terms energy: -641.159000 where: bonds (distance) C4'-P energy: -116.953 bonds (distance) P-C4' energy: -137.447 flat angles C4'-P-C4' energy: -133.418 flat angles P-C4'-P energy: -98.800 tors. eta vs tors. theta energy: -154.542 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2119.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.124532 (E_RNA) where: Base-Base interactions energy: -1517.224 where: short stacking energy: -635.724 Base-Backbone interact. energy: -2.955 local terms energy: -606.945251 where: bonds (distance) C4'-P energy: -106.290 bonds (distance) P-C4' energy: -115.209 flat angles C4'-P-C4' energy: -128.134 flat angles P-C4'-P energy: -77.085 tors. eta vs tors. theta energy: -180.227 Dist. restrs. and SS energy: 7.866 (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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1956.157313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.157313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.162222 (E_RNA) where: Base-Base interactions energy: -1381.080 where: short stacking energy: -538.494 Base-Backbone interact. energy: 0.763 local terms energy: -582.844371 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -119.127 flat angles C4'-P-C4' energy: -130.661 flat angles P-C4'-P energy: -70.338 tors. eta vs tors. theta energy: -133.873 Dist. restrs. and SS energy: 7.005 (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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1872.887032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.887032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.459622 (E_RNA) where: Base-Base interactions energy: -1337.160 where: short stacking energy: -506.858 Base-Backbone interact. energy: -3.167 local terms energy: -548.132594 where: bonds (distance) C4'-P energy: -105.642 bonds (distance) P-C4' energy: -120.395 flat angles C4'-P-C4' energy: -134.165 flat angles P-C4'-P energy: -64.361 tors. eta vs tors. theta energy: -123.569 Dist. restrs. and SS energy: 15.573 (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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2754.087525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.087525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.345355 (E_RNA) where: Base-Base interactions energy: -1899.539 where: short stacking energy: -805.516 Base-Backbone interact. energy: -4.655 local terms energy: -858.151856 where: bonds (distance) C4'-P energy: -149.831 bonds (distance) P-C4' energy: -161.060 flat angles C4'-P-C4' energy: -182.053 flat angles P-C4'-P energy: -123.833 tors. eta vs tors. theta energy: -241.375 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2655.413278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.413278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.404970 (E_RNA) where: Base-Base interactions energy: -1851.204 where: short stacking energy: -807.827 Base-Backbone interact. energy: -5.923 local terms energy: -802.277854 where: bonds (distance) C4'-P energy: -149.953 bonds (distance) P-C4' energy: -149.216 flat angles C4'-P-C4' energy: -158.162 flat angles P-C4'-P energy: -102.167 tors. eta vs tors. theta energy: -242.780 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2557.496099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.815130 (E_RNA) where: Base-Base interactions energy: -1781.103 where: short stacking energy: -772.705 Base-Backbone interact. energy: -1.597 local terms energy: -777.114417 where: bonds (distance) C4'-P energy: -127.515 bonds (distance) P-C4' energy: -133.366 flat angles C4'-P-C4' energy: -172.317 flat angles P-C4'-P energy: -110.077 tors. eta vs tors. theta energy: -233.839 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2454.150243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.150243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.969570 (E_RNA) where: Base-Base interactions energy: -1717.496 where: short stacking energy: -742.356 Base-Backbone interact. energy: -4.876 local terms energy: -736.597745 where: bonds (distance) C4'-P energy: -130.797 bonds (distance) P-C4' energy: -140.388 flat angles C4'-P-C4' energy: -167.669 flat angles P-C4'-P energy: -85.848 tors. eta vs tors. theta energy: -211.896 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2357.539970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.539970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.300211 (E_RNA) where: Base-Base interactions energy: -1628.855 where: short stacking energy: -685.995 Base-Backbone interact. energy: -3.857 local terms energy: -727.587454 where: bonds (distance) C4'-P energy: -123.426 bonds (distance) P-C4' energy: -133.292 flat angles C4'-P-C4' energy: -168.150 flat angles P-C4'-P energy: -109.062 tors. eta vs tors. theta energy: -193.658 Dist. restrs. and SS energy: 2.760 (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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2220.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.089368 (E_RNA) where: Base-Base interactions energy: -1581.781 where: short stacking energy: -674.578 Base-Backbone interact. energy: -2.025 local terms energy: -643.282782 where: bonds (distance) C4'-P energy: -127.026 bonds (distance) P-C4' energy: -125.863 flat angles C4'-P-C4' energy: -142.696 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -172.269 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2137.301186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.301186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.772572 (E_RNA) where: Base-Base interactions energy: -1501.293 where: short stacking energy: -612.286 Base-Backbone interact. energy: -1.967 local terms energy: -644.512282 where: bonds (distance) C4'-P energy: -125.382 bonds (distance) P-C4' energy: -134.674 flat angles C4'-P-C4' energy: -136.676 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -173.459 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2073.866936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.866936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.498762 (E_RNA) where: Base-Base interactions energy: -1466.601 where: short stacking energy: -580.382 Base-Backbone interact. energy: -3.300 local terms energy: -612.598199 where: bonds (distance) C4'-P energy: -120.545 bonds (distance) P-C4' energy: -115.724 flat angles C4'-P-C4' energy: -153.695 flat angles P-C4'-P energy: -72.373 tors. eta vs tors. theta energy: -150.261 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1965.277432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.277432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.957272 (E_RNA) where: Base-Base interactions energy: -1351.224 where: short stacking energy: -553.492 Base-Backbone interact. energy: 0.672 local terms energy: -621.404607 where: bonds (distance) C4'-P energy: -119.852 bonds (distance) P-C4' energy: -112.270 flat angles C4'-P-C4' energy: -137.754 flat angles P-C4'-P energy: -101.484 tors. eta vs tors. theta energy: -150.045 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1868.372933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.372933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.138814 (E_RNA) where: Base-Base interactions energy: -1303.469 where: short stacking energy: -489.041 Base-Backbone interact. energy: 0.048 local terms energy: -571.718485 where: bonds (distance) C4'-P energy: -119.516 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -119.009 flat angles P-C4'-P energy: -82.851 tors. eta vs tors. theta energy: -128.150 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2771.095015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.095015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.378099 (E_RNA) where: Base-Base interactions energy: -1933.106 where: short stacking energy: -837.570 Base-Backbone interact. energy: -1.890 local terms energy: -844.382753 where: bonds (distance) C4'-P energy: -138.487 bonds (distance) P-C4' energy: -158.674 flat angles C4'-P-C4' energy: -178.960 flat angles P-C4'-P energy: -125.246 tors. eta vs tors. theta energy: -243.015 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2654.872272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.872272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.443082 (E_RNA) where: Base-Base interactions energy: -1831.920 where: short stacking energy: -780.147 Base-Backbone interact. energy: -3.084 local terms energy: -823.439658 where: bonds (distance) C4'-P energy: -140.584 bonds (distance) P-C4' energy: -142.933 flat angles C4'-P-C4' energy: -178.924 flat angles P-C4'-P energy: -117.375 tors. eta vs tors. theta energy: -243.624 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2582.948820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.948820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.869510 (E_RNA) where: Base-Base interactions energy: -1814.788 where: short stacking energy: -786.878 Base-Backbone interact. energy: -1.567 local terms energy: -770.514624 where: bonds (distance) C4'-P energy: -135.877 bonds (distance) P-C4' energy: -136.287 flat angles C4'-P-C4' energy: -179.848 flat angles P-C4'-P energy: -95.624 tors. eta vs tors. theta energy: -222.878 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2464.840903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.840903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.247501 (E_RNA) where: Base-Base interactions energy: -1704.595 where: short stacking energy: -725.670 Base-Backbone interact. energy: -1.345 local terms energy: -765.307446 where: bonds (distance) C4'-P energy: -144.623 bonds (distance) P-C4' energy: -158.006 flat angles C4'-P-C4' energy: -157.113 flat angles P-C4'-P energy: -85.261 tors. eta vs tors. theta energy: -220.304 Dist. restrs. and SS energy: 6.407 (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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2380.210237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.210237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.692825 (E_RNA) where: Base-Base interactions energy: -1641.809 where: short stacking energy: -690.729 Base-Backbone interact. energy: -3.263 local terms energy: -737.621466 where: bonds (distance) C4'-P energy: -139.570 bonds (distance) P-C4' energy: -139.852 flat angles C4'-P-C4' energy: -148.072 flat angles P-C4'-P energy: -100.451 tors. eta vs tors. theta energy: -209.676 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2245.047342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.047342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.831605 (E_RNA) where: Base-Base interactions energy: -1569.989 where: short stacking energy: -626.077 Base-Backbone interact. energy: -1.867 local terms energy: -676.975786 where: bonds (distance) C4'-P energy: -118.668 bonds (distance) P-C4' energy: -137.618 flat angles C4'-P-C4' energy: -134.401 flat angles P-C4'-P energy: -111.126 tors. eta vs tors. theta energy: -175.162 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2139.744730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.744730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.233858 (E_RNA) where: Base-Base interactions energy: -1476.766 where: short stacking energy: -615.796 Base-Backbone interact. energy: -0.199 local terms energy: -677.269072 where: bonds (distance) C4'-P energy: -129.006 bonds (distance) P-C4' energy: -127.136 flat angles C4'-P-C4' energy: -150.803 flat angles P-C4'-P energy: -100.061 tors. eta vs tors. theta energy: -170.264 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2092.837174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.837174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.608555 (E_RNA) where: Base-Base interactions energy: -1464.428 where: short stacking energy: -581.017 Base-Backbone interact. energy: -5.162 local terms energy: -633.018152 where: bonds (distance) C4'-P energy: -125.961 bonds (distance) P-C4' energy: -126.016 flat angles C4'-P-C4' energy: -141.880 flat angles P-C4'-P energy: -81.553 tors. eta vs tors. theta energy: -157.607 Dist. restrs. and SS energy: 9.771 (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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1999.728172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.728172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.117070 (E_RNA) where: Base-Base interactions energy: -1415.036 where: short stacking energy: -555.491 Base-Backbone interact. energy: 0.340 local terms energy: -590.421663 where: bonds (distance) C4'-P energy: -122.539 bonds (distance) P-C4' energy: -115.700 flat angles C4'-P-C4' energy: -130.145 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -149.204 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1912.587902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.587902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.298435 (E_RNA) where: Base-Base interactions energy: -1332.807 where: short stacking energy: -526.324 Base-Backbone interact. energy: -0.676 local terms energy: -588.816198 where: bonds (distance) C4'-P energy: -116.026 bonds (distance) P-C4' energy: -128.002 flat angles C4'-P-C4' energy: -134.203 flat angles P-C4'-P energy: -75.458 tors. eta vs tors. theta energy: -135.127 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2756.696478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.696478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.432726 (E_RNA) where: Base-Base interactions energy: -1905.506 where: short stacking energy: -824.978 Base-Backbone interact. energy: 0.616 local terms energy: -860.542134 where: bonds (distance) C4'-P energy: -158.803 bonds (distance) P-C4' energy: -157.360 flat angles C4'-P-C4' energy: -181.757 flat angles P-C4'-P energy: -125.889 tors. eta vs tors. theta energy: -236.733 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2638.287873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.160115 (E_RNA) where: Base-Base interactions energy: -1808.822 where: short stacking energy: -778.177 Base-Backbone interact. energy: 2.389 local terms energy: -834.727523 where: bonds (distance) C4'-P energy: -153.679 bonds (distance) P-C4' energy: -140.045 flat angles C4'-P-C4' energy: -181.579 flat angles P-C4'-P energy: -123.780 tors. eta vs tors. theta energy: -235.644 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2597.353499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.353499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.825151 (E_RNA) where: Base-Base interactions energy: -1801.990 where: short stacking energy: -785.714 Base-Backbone interact. energy: -0.678 local terms energy: -798.157572 where: bonds (distance) C4'-P energy: -143.138 bonds (distance) P-C4' energy: -149.320 flat angles C4'-P-C4' energy: -176.717 flat angles P-C4'-P energy: -98.866 tors. eta vs tors. theta energy: -230.118 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2487.127434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.127434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.199977 (E_RNA) where: Base-Base interactions energy: -1738.462 where: short stacking energy: -733.723 Base-Backbone interact. energy: -1.246 local terms energy: -749.492427 where: bonds (distance) C4'-P energy: -141.392 bonds (distance) P-C4' energy: -128.203 flat angles C4'-P-C4' energy: -167.855 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -221.574 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2372.548829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.548829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.927600 (E_RNA) where: Base-Base interactions energy: -1680.429 where: short stacking energy: -680.893 Base-Backbone interact. energy: -5.594 local terms energy: -688.904435 where: bonds (distance) C4'-P energy: -108.733 bonds (distance) P-C4' energy: -134.019 flat angles C4'-P-C4' energy: -150.647 flat angles P-C4'-P energy: -102.739 tors. eta vs tors. theta energy: -192.765 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2260.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.794865 (E_RNA) where: Base-Base interactions energy: -1552.692 where: short stacking energy: -645.580 Base-Backbone interact. energy: 0.858 local terms energy: -715.961564 where: bonds (distance) C4'-P energy: -128.917 bonds (distance) P-C4' energy: -148.717 flat angles C4'-P-C4' energy: -145.005 flat angles P-C4'-P energy: -102.961 tors. eta vs tors. theta energy: -190.362 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2178.422821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.422821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.045738 (E_RNA) where: Base-Base interactions energy: -1505.646 where: short stacking energy: -641.673 Base-Backbone interact. energy: -2.157 local terms energy: -676.242611 where: bonds (distance) C4'-P energy: -126.946 bonds (distance) P-C4' energy: -137.917 flat angles C4'-P-C4' energy: -139.562 flat angles P-C4'-P energy: -87.730 tors. eta vs tors. theta energy: -184.088 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2092.556539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.556539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.047278 (E_RNA) where: Base-Base interactions energy: -1451.254 where: short stacking energy: -604.214 Base-Backbone interact. energy: -3.292 local terms energy: -645.501831 where: bonds (distance) C4'-P energy: -113.290 bonds (distance) P-C4' energy: -125.916 flat angles C4'-P-C4' energy: -142.721 flat angles P-C4'-P energy: -86.131 tors. eta vs tors. theta energy: -177.444 Dist. restrs. and SS energy: 7.491 (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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1985.780914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.780914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.228889 (E_RNA) where: Base-Base interactions energy: -1375.598 where: short stacking energy: -542.309 Base-Backbone interact. energy: -2.630 local terms energy: -621.000997 where: bonds (distance) C4'-P energy: -111.118 bonds (distance) P-C4' energy: -131.814 flat angles C4'-P-C4' energy: -134.365 flat angles P-C4'-P energy: -99.735 tors. eta vs tors. theta energy: -143.970 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1872.228222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.228222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.793433 (E_RNA) where: Base-Base interactions energy: -1324.795 where: short stacking energy: -522.725 Base-Backbone interact. energy: -2.686 local terms energy: -552.312231 where: bonds (distance) C4'-P energy: -101.226 bonds (distance) P-C4' energy: -107.474 flat angles C4'-P-C4' energy: -125.153 flat angles P-C4'-P energy: -63.511 tors. eta vs tors. theta energy: -154.948 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2738.900444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.900444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.782805 (E_RNA) where: Base-Base interactions energy: -1911.199 where: short stacking energy: -784.913 Base-Backbone interact. energy: -3.661 local terms energy: -832.923149 where: bonds (distance) C4'-P energy: -169.057 bonds (distance) P-C4' energy: -150.622 flat angles C4'-P-C4' energy: -160.898 flat angles P-C4'-P energy: -119.136 tors. eta vs tors. theta energy: -233.209 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2649.744316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.744316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.704921 (E_RNA) where: Base-Base interactions energy: -1818.587 where: short stacking energy: -801.635 Base-Backbone interact. energy: -1.297 local terms energy: -831.820603 where: bonds (distance) C4'-P energy: -138.316 bonds (distance) P-C4' energy: -153.657 flat angles C4'-P-C4' energy: -176.425 flat angles P-C4'-P energy: -129.563 tors. eta vs tors. theta energy: -233.859 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2584.649306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.649306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.178425 (E_RNA) where: Base-Base interactions energy: -1822.833 where: short stacking energy: -769.138 Base-Backbone interact. energy: -5.958 local terms energy: -760.387012 where: bonds (distance) C4'-P energy: -124.324 bonds (distance) P-C4' energy: -132.958 flat angles C4'-P-C4' energy: -162.321 flat angles P-C4'-P energy: -111.221 tors. eta vs tors. theta energy: -229.563 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2485.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.122010 (E_RNA) where: Base-Base interactions energy: -1726.002 where: short stacking energy: -740.798 Base-Backbone interact. energy: -3.201 local terms energy: -758.918537 where: bonds (distance) C4'-P energy: -133.789 bonds (distance) P-C4' energy: -142.687 flat angles C4'-P-C4' energy: -156.851 flat angles P-C4'-P energy: -101.683 tors. eta vs tors. theta energy: -223.908 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2391.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.914945 (E_RNA) where: Base-Base interactions energy: -1659.681 where: short stacking energy: -722.708 Base-Backbone interact. energy: -2.783 local terms energy: -731.450170 where: bonds (distance) C4'-P energy: -119.871 bonds (distance) P-C4' energy: -141.297 flat angles C4'-P-C4' energy: -166.339 flat angles P-C4'-P energy: -99.374 tors. eta vs tors. theta energy: -204.569 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2275.129828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.129828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.187977 (E_RNA) where: Base-Base interactions energy: -1587.585 where: short stacking energy: -669.965 Base-Backbone interact. energy: -3.303 local terms energy: -687.300562 where: bonds (distance) C4'-P energy: -135.609 bonds (distance) P-C4' energy: -126.890 flat angles C4'-P-C4' energy: -142.656 flat angles P-C4'-P energy: -100.314 tors. eta vs tors. theta energy: -181.832 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2189.341033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.341033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.520741 (E_RNA) where: Base-Base interactions energy: -1526.356 where: short stacking energy: -640.704 Base-Backbone interact. energy: 0.112 local terms energy: -670.277150 where: bonds (distance) C4'-P energy: -118.518 bonds (distance) P-C4' energy: -132.951 flat angles C4'-P-C4' energy: -153.935 flat angles P-C4'-P energy: -95.306 tors. eta vs tors. theta energy: -169.567 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2061.854125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.854125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.139153 (E_RNA) where: Base-Base interactions energy: -1459.741 where: short stacking energy: -594.534 Base-Backbone interact. energy: -4.386 local terms energy: -604.011491 where: bonds (distance) C4'-P energy: -102.576 bonds (distance) P-C4' energy: -139.686 flat angles C4'-P-C4' energy: -124.325 flat angles P-C4'-P energy: -85.491 tors. eta vs tors. theta energy: -151.934 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2071.892412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.063769 (E_RNA) where: Base-Base interactions energy: -1482.465 where: short stacking energy: -583.841 Base-Backbone interact. energy: -1.881 local terms energy: -590.717642 where: bonds (distance) C4'-P energy: -98.926 bonds (distance) P-C4' energy: -121.655 flat angles C4'-P-C4' energy: -137.405 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -150.425 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1993.856066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.856066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.975537 (E_RNA) where: Base-Base interactions energy: -1394.438 where: short stacking energy: -575.439 Base-Backbone interact. energy: 0.272 local terms energy: -612.809054 where: bonds (distance) C4'-P energy: -116.597 bonds (distance) P-C4' energy: -119.962 flat angles C4'-P-C4' energy: -147.267 flat angles P-C4'-P energy: -80.110 tors. eta vs tors. theta energy: -148.873 Dist. restrs. and SS energy: 13.119 (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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2702.123795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.587530 (E_RNA) where: Base-Base interactions energy: -1888.061 where: short stacking energy: -809.340 Base-Backbone interact. energy: -2.075 local terms energy: -820.451635 where: bonds (distance) C4'-P energy: -143.855 bonds (distance) P-C4' energy: -143.257 flat angles C4'-P-C4' energy: -185.767 flat angles P-C4'-P energy: -117.747 tors. eta vs tors. theta energy: -229.826 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2665.247812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.247812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.240528 (E_RNA) where: Base-Base interactions energy: -1842.085 where: short stacking energy: -789.081 Base-Backbone interact. energy: -3.439 local terms energy: -822.717085 where: bonds (distance) C4'-P energy: -140.545 bonds (distance) P-C4' energy: -149.636 flat angles C4'-P-C4' energy: -174.988 flat angles P-C4'-P energy: -116.804 tors. eta vs tors. theta energy: -240.745 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2573.266268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.266268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.837847 (E_RNA) where: Base-Base interactions energy: -1780.153 where: short stacking energy: -769.140 Base-Backbone interact. energy: -0.962 local terms energy: -795.723379 where: bonds (distance) C4'-P energy: -146.373 bonds (distance) P-C4' energy: -148.712 flat angles C4'-P-C4' energy: -166.641 flat angles P-C4'-P energy: -100.589 tors. eta vs tors. theta energy: -233.409 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2501.383920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.383920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.126170 (E_RNA) where: Base-Base interactions energy: -1699.473 where: short stacking energy: -735.823 Base-Backbone interact. energy: -3.807 local terms energy: -800.845478 where: bonds (distance) C4'-P energy: -154.313 bonds (distance) P-C4' energy: -146.938 flat angles C4'-P-C4' energy: -163.505 flat angles P-C4'-P energy: -105.639 tors. eta vs tors. theta energy: -230.450 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2403.806922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.806922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.893376 (E_RNA) where: Base-Base interactions energy: -1652.250 where: short stacking energy: -703.069 Base-Backbone interact. energy: -4.573 local terms energy: -749.070427 where: bonds (distance) C4'-P energy: -132.527 bonds (distance) P-C4' energy: -136.407 flat angles C4'-P-C4' energy: -164.274 flat angles P-C4'-P energy: -106.347 tors. eta vs tors. theta energy: -209.516 Dist. restrs. and SS energy: 2.086 (S_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: 88 Temperature: 1.150000 Total energy: -2298.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.831739 (E_RNA) where: Base-Base interactions energy: -1617.338 where: short stacking energy: -698.464 Base-Backbone interact. energy: 1.274 local terms energy: -685.767347 where: bonds (distance) C4'-P energy: -117.970 bonds (distance) P-C4' energy: -103.564 flat angles C4'-P-C4' energy: -159.419 flat angles P-C4'-P energy: -96.843 tors. eta vs tors. theta energy: -207.972 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2197.824656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.824656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.962364 (E_RNA) where: Base-Base interactions energy: -1533.820 where: short stacking energy: -629.363 Base-Backbone interact. energy: -5.135 local terms energy: -662.007340 where: bonds (distance) C4'-P energy: -124.562 bonds (distance) P-C4' energy: -124.851 flat angles C4'-P-C4' energy: -154.156 flat angles P-C4'-P energy: -88.159 tors. eta vs tors. theta energy: -170.279 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2137.601977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.601977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.890776 (E_RNA) where: Base-Base interactions energy: -1490.670 where: short stacking energy: -601.145 Base-Backbone interact. energy: -1.979 local terms energy: -656.241741 where: bonds (distance) C4'-P energy: -124.530 bonds (distance) P-C4' energy: -118.358 flat angles C4'-P-C4' energy: -134.453 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -180.250 Dist. restrs. and SS energy: 11.289 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1968.769665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.769665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.923269 (E_RNA) where: Base-Base interactions energy: -1394.462 where: short stacking energy: -535.351 Base-Backbone interact. energy: 4.461 local terms energy: -585.922169 where: bonds (distance) C4'-P energy: -114.762 bonds (distance) P-C4' energy: -132.186 flat angles C4'-P-C4' energy: -133.216 flat angles P-C4'-P energy: -70.439 tors. eta vs tors. theta energy: -135.319 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1906.024536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.024536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.298015 (E_RNA) where: Base-Base interactions energy: -1331.658 where: short stacking energy: -522.304 Base-Backbone interact. energy: -0.684 local terms energy: -586.955793 where: bonds (distance) C4'-P energy: -120.638 bonds (distance) P-C4' energy: -119.003 flat angles C4'-P-C4' energy: -126.825 flat angles P-C4'-P energy: -71.025 tors. eta vs tors. theta energy: -149.465 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2720.340123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.340123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.271076 (E_RNA) where: Base-Base interactions energy: -1882.127 where: short stacking energy: -803.156 Base-Backbone interact. energy: -2.493 local terms energy: -844.651197 where: bonds (distance) C4'-P energy: -145.936 bonds (distance) P-C4' energy: -162.604 flat angles C4'-P-C4' energy: -174.032 flat angles P-C4'-P energy: -127.306 tors. eta vs tors. theta energy: -234.774 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2656.366072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.366072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.408172 (E_RNA) where: Base-Base interactions energy: -1846.573 where: short stacking energy: -776.257 Base-Backbone interact. energy: -2.065 local terms energy: -810.769672 where: bonds (distance) C4'-P energy: -135.331 bonds (distance) P-C4' energy: -151.009 flat angles C4'-P-C4' energy: -168.224 flat angles P-C4'-P energy: -122.365 tors. eta vs tors. theta energy: -233.840 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2594.840385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.840385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.635774 (E_RNA) where: Base-Base interactions energy: -1794.217 where: short stacking energy: -772.712 Base-Backbone interact. energy: -4.339 local terms energy: -800.079624 where: bonds (distance) C4'-P energy: -116.916 bonds (distance) P-C4' energy: -138.226 flat angles C4'-P-C4' energy: -175.852 flat angles P-C4'-P energy: -132.296 tors. eta vs tors. theta energy: -236.790 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2510.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.246278 (E_RNA) where: Base-Base interactions energy: -1748.002 where: short stacking energy: -752.652 Base-Backbone interact. energy: 0.247 local terms energy: -764.491041 where: bonds (distance) C4'-P energy: -136.264 bonds (distance) P-C4' energy: -140.756 flat angles C4'-P-C4' energy: -155.440 flat angles P-C4'-P energy: -103.389 tors. eta vs tors. theta energy: -228.642 Dist. restrs. and SS energy: 2.118 (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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2404.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.071842 (E_RNA) where: Base-Base interactions energy: -1664.669 where: short stacking energy: -702.250 Base-Backbone interact. energy: -4.016 local terms energy: -740.387022 where: bonds (distance) C4'-P energy: -133.539 bonds (distance) P-C4' energy: -140.350 flat angles C4'-P-C4' energy: -164.343 flat angles P-C4'-P energy: -92.916 tors. eta vs tors. theta energy: -209.239 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2286.416725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.416725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.266838 (E_RNA) where: Base-Base interactions energy: -1601.190 where: short stacking energy: -644.615 Base-Backbone interact. energy: -4.229 local terms energy: -683.848725 where: bonds (distance) C4'-P energy: -132.864 bonds (distance) P-C4' energy: -119.850 flat angles C4'-P-C4' energy: -143.836 flat angles P-C4'-P energy: -99.848 tors. eta vs tors. theta energy: -187.450 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2162.207730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.207730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.892262 (E_RNA) where: Base-Base interactions energy: -1488.944 where: short stacking energy: -628.384 Base-Backbone interact. energy: -1.710 local terms energy: -680.238631 where: bonds (distance) C4'-P energy: -125.118 bonds (distance) P-C4' energy: -142.412 flat angles C4'-P-C4' energy: -140.674 flat angles P-C4'-P energy: -96.668 tors. eta vs tors. theta energy: -175.368 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2115.818444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.818444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.144466 (E_RNA) where: Base-Base interactions energy: -1484.153 where: short stacking energy: -588.541 Base-Backbone interact. energy: -1.636 local terms energy: -634.356316 where: bonds (distance) C4'-P energy: -122.499 bonds (distance) P-C4' energy: -119.812 flat angles C4'-P-C4' energy: -150.485 flat angles P-C4'-P energy: -68.736 tors. eta vs tors. theta energy: -172.825 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1971.138242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.138242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.775866 (E_RNA) where: Base-Base interactions energy: -1397.768 where: short stacking energy: -548.127 Base-Backbone interact. energy: -2.857 local terms energy: -578.150437 where: bonds (distance) C4'-P energy: -126.137 bonds (distance) P-C4' energy: -94.640 flat angles C4'-P-C4' energy: -136.311 flat angles P-C4'-P energy: -72.880 tors. eta vs tors. theta energy: -148.182 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1876.047646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.047646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.554215 (E_RNA) where: Base-Base interactions energy: -1318.281 where: short stacking energy: -529.316 Base-Backbone interact. energy: 0.309 local terms energy: -568.581529 where: bonds (distance) C4'-P energy: -110.285 bonds (distance) P-C4' energy: -127.131 flat angles C4'-P-C4' energy: -118.790 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -135.989 Dist. restrs. and SS energy: 10.507 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2729.116444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.116444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.951450 (E_RNA) where: Base-Base interactions energy: -1878.211 where: short stacking energy: -776.018 Base-Backbone interact. energy: -2.947 local terms energy: -855.793379 where: bonds (distance) C4'-P energy: -152.672 bonds (distance) P-C4' energy: -167.785 flat angles C4'-P-C4' energy: -181.682 flat angles P-C4'-P energy: -115.827 tors. eta vs tors. theta energy: -237.828 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2658.535622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.535622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.523810 (E_RNA) where: Base-Base interactions energy: -1842.454 where: short stacking energy: -787.842 Base-Backbone interact. energy: -1.503 local terms energy: -816.566801 where: bonds (distance) C4'-P energy: -142.476 bonds (distance) P-C4' energy: -138.634 flat angles C4'-P-C4' energy: -181.000 flat angles P-C4'-P energy: -127.520 tors. eta vs tors. theta energy: -226.936 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2538.610553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.610553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.802165 (E_RNA) where: Base-Base interactions energy: -1751.366 where: short stacking energy: -751.789 Base-Backbone interact. energy: -1.676 local terms energy: -788.760365 where: bonds (distance) C4'-P energy: -133.920 bonds (distance) P-C4' energy: -149.724 flat angles C4'-P-C4' energy: -164.953 flat angles P-C4'-P energy: -104.947 tors. eta vs tors. theta energy: -235.216 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2483.801767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.801767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.419806 (E_RNA) where: Base-Base interactions energy: -1731.713 where: short stacking energy: -731.084 Base-Backbone interact. energy: -4.022 local terms energy: -753.684069 where: bonds (distance) C4'-P energy: -128.963 bonds (distance) P-C4' energy: -137.150 flat angles C4'-P-C4' energy: -163.441 flat angles P-C4'-P energy: -102.823 tors. eta vs tors. theta energy: -221.308 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2390.836695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.836695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.486419 (E_RNA) where: Base-Base interactions energy: -1674.582 where: short stacking energy: -715.842 Base-Backbone interact. energy: -3.900 local terms energy: -720.004387 where: bonds (distance) C4'-P energy: -123.047 bonds (distance) P-C4' energy: -147.038 flat angles C4'-P-C4' energy: -157.210 flat angles P-C4'-P energy: -96.879 tors. eta vs tors. theta energy: -195.831 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2320.324831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.324831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.680133 (E_RNA) where: Base-Base interactions energy: -1608.028 where: short stacking energy: -660.107 Base-Backbone interact. energy: -0.292 local terms energy: -714.360599 where: bonds (distance) C4'-P energy: -146.787 bonds (distance) P-C4' energy: -123.808 flat angles C4'-P-C4' energy: -169.823 flat angles P-C4'-P energy: -92.184 tors. eta vs tors. theta energy: -181.760 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2169.104511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.104511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.635724 (E_RNA) where: Base-Base interactions energy: -1488.564 where: short stacking energy: -624.181 Base-Backbone interact. energy: -4.194 local terms energy: -681.877255 where: bonds (distance) C4'-P energy: -121.346 bonds (distance) P-C4' energy: -126.981 flat angles C4'-P-C4' energy: -149.184 flat angles P-C4'-P energy: -101.358 tors. eta vs tors. theta energy: -183.008 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2137.683260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.683260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.983457 (E_RNA) where: Base-Base interactions energy: -1502.111 where: short stacking energy: -603.707 Base-Backbone interact. energy: 2.447 local terms energy: -640.318808 where: bonds (distance) C4'-P energy: -115.148 bonds (distance) P-C4' energy: -118.322 flat angles C4'-P-C4' energy: -147.223 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -158.303 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1993.178637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.178637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.996258 (E_RNA) where: Base-Base interactions energy: -1373.396 where: short stacking energy: -570.640 Base-Backbone interact. energy: -1.796 local terms energy: -625.805034 where: bonds (distance) C4'-P energy: -128.857 bonds (distance) P-C4' energy: -142.485 flat angles C4'-P-C4' energy: -123.319 flat angles P-C4'-P energy: -68.937 tors. eta vs tors. theta energy: -162.207 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1988.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.669141 (E_RNA) where: Base-Base interactions energy: -1383.457 where: short stacking energy: -530.183 Base-Backbone interact. energy: -0.660 local terms energy: -613.551560 where: bonds (distance) C4'-P energy: -119.591 bonds (distance) P-C4' energy: -115.281 flat angles C4'-P-C4' energy: -150.333 flat angles P-C4'-P energy: -86.640 tors. eta vs tors. theta energy: -141.707 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2715.360307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.360307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.274942 (E_RNA) where: Base-Base interactions energy: -1884.011 where: short stacking energy: -801.184 Base-Backbone interact. energy: -7.665 local terms energy: -835.598931 where: bonds (distance) C4'-P energy: -148.531 bonds (distance) P-C4' energy: -153.981 flat angles C4'-P-C4' energy: -170.044 flat angles P-C4'-P energy: -128.826 tors. eta vs tors. theta energy: -234.216 Dist. restrs. and SS energy: 11.915 (S_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: 91 Temperature: 0.950000 Total energy: -2688.236638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.236638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.221840 (E_RNA) where: Base-Base interactions energy: -1843.480 where: short stacking energy: -798.606 Base-Backbone interact. energy: -1.913 local terms energy: -844.829241 where: bonds (distance) C4'-P energy: -144.002 bonds (distance) P-C4' energy: -169.197 flat angles C4'-P-C4' energy: -176.727 flat angles P-C4'-P energy: -118.143 tors. eta vs tors. theta energy: -236.760 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2567.546222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.546222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.802914 (E_RNA) where: Base-Base interactions energy: -1773.262 where: short stacking energy: -785.854 Base-Backbone interact. energy: -1.419 local terms energy: -799.121616 where: bonds (distance) C4'-P energy: -144.712 bonds (distance) P-C4' energy: -140.297 flat angles C4'-P-C4' energy: -171.412 flat angles P-C4'-P energy: -106.904 tors. eta vs tors. theta energy: -235.797 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2440.408027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.408027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.608070 (E_RNA) where: Base-Base interactions energy: -1689.456 where: short stacking energy: -717.477 Base-Backbone interact. energy: -2.502 local terms energy: -754.650015 where: bonds (distance) C4'-P energy: -128.544 bonds (distance) P-C4' energy: -156.338 flat angles C4'-P-C4' energy: -161.465 flat angles P-C4'-P energy: -98.958 tors. eta vs tors. theta energy: -209.346 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2423.953588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.953588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.548848 (E_RNA) where: Base-Base interactions energy: -1678.108 where: short stacking energy: -692.924 Base-Backbone interact. energy: -0.456 local terms energy: -746.984696 where: bonds (distance) C4'-P energy: -129.965 bonds (distance) P-C4' energy: -138.615 flat angles C4'-P-C4' energy: -157.141 flat angles P-C4'-P energy: -105.461 tors. eta vs tors. theta energy: -215.802 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2230.242350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.242350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.932228 (E_RNA) where: Base-Base interactions energy: -1557.819 where: short stacking energy: -619.669 Base-Backbone interact. energy: -1.554 local terms energy: -675.559997 where: bonds (distance) C4'-P energy: -131.191 bonds (distance) P-C4' energy: -132.693 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -101.229 tors. eta vs tors. theta energy: -156.260 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2179.973927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.973927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.111955 (E_RNA) where: Base-Base interactions energy: -1512.367 where: short stacking energy: -617.360 Base-Backbone interact. energy: -3.074 local terms energy: -667.670698 where: bonds (distance) C4'-P energy: -137.665 bonds (distance) P-C4' energy: -131.572 flat angles C4'-P-C4' energy: -152.518 flat angles P-C4'-P energy: -83.729 tors. eta vs tors. theta energy: -162.187 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2127.761948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.761948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.944430 (E_RNA) where: Base-Base interactions energy: -1471.226 where: short stacking energy: -610.390 Base-Backbone interact. energy: -3.395 local terms energy: -660.322940 where: bonds (distance) C4'-P energy: -125.188 bonds (distance) P-C4' energy: -126.667 flat angles C4'-P-C4' energy: -151.787 flat angles P-C4'-P energy: -99.033 tors. eta vs tors. theta energy: -157.648 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1994.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.288384 (E_RNA) where: Base-Base interactions energy: -1407.244 where: short stacking energy: -590.742 Base-Backbone interact. energy: -3.265 local terms energy: -594.779062 where: bonds (distance) C4'-P energy: -125.883 bonds (distance) P-C4' energy: -119.937 flat angles C4'-P-C4' energy: -121.132 flat angles P-C4'-P energy: -80.632 tors. eta vs tors. theta energy: -147.196 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -2038.703245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.703245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.966972 (E_RNA) where: Base-Base interactions energy: -1453.208 where: short stacking energy: -572.909 Base-Backbone interact. energy: 0.514 local terms energy: -591.272597 where: bonds (distance) C4'-P energy: -118.547 bonds (distance) P-C4' energy: -116.205 flat angles C4'-P-C4' energy: -145.729 flat angles P-C4'-P energy: -68.244 tors. eta vs tors. theta energy: -142.547 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2715.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.410569 (E_RNA) where: Base-Base interactions energy: -1887.269 where: short stacking energy: -786.937 Base-Backbone interact. energy: -2.608 local terms energy: -832.532643 where: bonds (distance) C4'-P energy: -146.993 bonds (distance) P-C4' energy: -158.418 flat angles C4'-P-C4' energy: -177.272 flat angles P-C4'-P energy: -119.645 tors. eta vs tors. theta energy: -230.204 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2621.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.836965 (E_RNA) where: Base-Base interactions energy: -1834.710 where: short stacking energy: -780.632 Base-Backbone interact. energy: -1.116 local terms energy: -789.011674 where: bonds (distance) C4'-P energy: -143.707 bonds (distance) P-C4' energy: -133.312 flat angles C4'-P-C4' energy: -156.023 flat angles P-C4'-P energy: -120.400 tors. eta vs tors. theta energy: -235.570 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2528.309020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.309020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.684539 (E_RNA) where: Base-Base interactions energy: -1761.776 where: short stacking energy: -745.723 Base-Backbone interact. energy: -1.043 local terms energy: -768.865464 where: bonds (distance) C4'-P energy: -152.212 bonds (distance) P-C4' energy: -135.732 flat angles C4'-P-C4' energy: -157.988 flat angles P-C4'-P energy: -112.662 tors. eta vs tors. theta energy: -210.271 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2461.597569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.597569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.059938 (E_RNA) where: Base-Base interactions energy: -1693.261 where: short stacking energy: -725.567 Base-Backbone interact. energy: -4.392 local terms energy: -768.406663 where: bonds (distance) C4'-P energy: -157.262 bonds (distance) P-C4' energy: -148.599 flat angles C4'-P-C4' energy: -148.333 flat angles P-C4'-P energy: -107.095 tors. eta vs tors. theta energy: -207.117 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2406.011433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.011433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.696752 (E_RNA) where: Base-Base interactions energy: -1686.433 where: short stacking energy: -738.688 Base-Backbone interact. energy: -2.002 local terms energy: -722.261329 where: bonds (distance) C4'-P energy: -140.353 bonds (distance) P-C4' energy: -132.030 flat angles C4'-P-C4' energy: -148.202 flat angles P-C4'-P energy: -94.184 tors. eta vs tors. theta energy: -207.492 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2244.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.472935 (E_RNA) where: Base-Base interactions energy: -1564.626 where: short stacking energy: -654.387 Base-Backbone interact. energy: -3.704 local terms energy: -680.143439 where: bonds (distance) C4'-P energy: -129.318 bonds (distance) P-C4' energy: -123.513 flat angles C4'-P-C4' energy: -152.828 flat angles P-C4'-P energy: -92.230 tors. eta vs tors. theta energy: -182.255 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2178.851493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.851493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.637537 (E_RNA) where: Base-Base interactions energy: -1504.476 where: short stacking energy: -605.611 Base-Backbone interact. energy: -3.349 local terms energy: -676.813379 where: bonds (distance) C4'-P energy: -136.596 bonds (distance) P-C4' energy: -120.551 flat angles C4'-P-C4' energy: -146.479 flat angles P-C4'-P energy: -87.876 tors. eta vs tors. theta energy: -185.311 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2130.285560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.285560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.539526 (E_RNA) where: Base-Base interactions energy: -1463.534 where: short stacking energy: -590.062 Base-Backbone interact. energy: 1.858 local terms energy: -671.863329 where: bonds (distance) C4'-P energy: -138.462 bonds (distance) P-C4' energy: -139.126 flat angles C4'-P-C4' energy: -134.145 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -174.517 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2045.077418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.077418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.373660 (E_RNA) where: Base-Base interactions energy: -1427.919 where: short stacking energy: -554.113 Base-Backbone interact. energy: 0.827 local terms energy: -625.280996 where: bonds (distance) C4'-P energy: -116.107 bonds (distance) P-C4' energy: -138.145 flat angles C4'-P-C4' energy: -134.712 flat angles P-C4'-P energy: -86.381 tors. eta vs tors. theta energy: -149.936 Dist. restrs. and SS energy: 7.296 (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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1903.309521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.309521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.879008 (E_RNA) where: Base-Base interactions energy: -1321.038 where: short stacking energy: -531.043 Base-Backbone interact. energy: 6.466 local terms energy: -603.307152 where: bonds (distance) C4'-P energy: -111.817 bonds (distance) P-C4' energy: -114.988 flat angles C4'-P-C4' energy: -146.067 flat angles P-C4'-P energy: -96.537 tors. eta vs tors. theta energy: -133.898 Dist. restrs. and SS energy: 14.569 (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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2693.163984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.163984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.274101 (E_RNA) where: Base-Base interactions energy: -1878.832 where: short stacking energy: -833.142 Base-Backbone interact. energy: -1.113 local terms energy: -821.328914 where: bonds (distance) C4'-P energy: -150.931 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -169.545 flat angles P-C4'-P energy: -117.518 tors. eta vs tors. theta energy: -235.685 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2609.897172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.436497 (E_RNA) where: Base-Base interactions energy: -1800.271 where: short stacking energy: -738.699 Base-Backbone interact. energy: -2.018 local terms energy: -811.147490 where: bonds (distance) C4'-P energy: -147.357 bonds (distance) P-C4' energy: -148.197 flat angles C4'-P-C4' energy: -165.401 flat angles P-C4'-P energy: -121.259 tors. eta vs tors. theta energy: -228.934 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2525.233623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.233623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.689515 (E_RNA) where: Base-Base interactions energy: -1739.622 where: short stacking energy: -735.400 Base-Backbone interact. energy: -2.331 local terms energy: -786.736381 where: bonds (distance) C4'-P energy: -152.333 bonds (distance) P-C4' energy: -139.894 flat angles C4'-P-C4' energy: -166.146 flat angles P-C4'-P energy: -108.499 tors. eta vs tors. theta energy: -219.864 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2471.437649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.437649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.542361 (E_RNA) where: Base-Base interactions energy: -1736.250 where: short stacking energy: -735.824 Base-Backbone interact. energy: 0.036 local terms energy: -740.328505 where: bonds (distance) C4'-P energy: -129.704 bonds (distance) P-C4' energy: -150.682 flat angles C4'-P-C4' energy: -155.625 flat angles P-C4'-P energy: -96.981 tors. eta vs tors. theta energy: -207.336 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2381.814814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.814814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.240920 (E_RNA) where: Base-Base interactions energy: -1679.537 where: short stacking energy: -704.423 Base-Backbone interact. energy: -1.405 local terms energy: -705.298507 where: bonds (distance) C4'-P energy: -110.368 bonds (distance) P-C4' energy: -137.720 flat angles C4'-P-C4' energy: -160.831 flat angles P-C4'-P energy: -99.926 tors. eta vs tors. theta energy: -196.454 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2271.804862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.804862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.856668 (E_RNA) where: Base-Base interactions energy: -1588.554 where: short stacking energy: -680.738 Base-Backbone interact. energy: -2.718 local terms energy: -687.584525 where: bonds (distance) C4'-P energy: -112.082 bonds (distance) P-C4' energy: -120.714 flat angles C4'-P-C4' energy: -145.519 flat angles P-C4'-P energy: -104.942 tors. eta vs tors. theta energy: -204.328 Dist. restrs. and SS energy: 7.052 (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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2135.181981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.181981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.873121 (E_RNA) where: Base-Base interactions energy: -1497.080 where: short stacking energy: -608.111 Base-Backbone interact. energy: -1.856 local terms energy: -641.936849 where: bonds (distance) C4'-P energy: -114.490 bonds (distance) P-C4' energy: -128.537 flat angles C4'-P-C4' energy: -141.377 flat angles P-C4'-P energy: -94.510 tors. eta vs tors. theta energy: -163.023 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2155.015615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.015615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.028440 (E_RNA) where: Base-Base interactions energy: -1535.557 where: short stacking energy: -628.527 Base-Backbone interact. energy: -0.926 local terms energy: -622.545267 where: bonds (distance) C4'-P energy: -108.081 bonds (distance) P-C4' energy: -127.227 flat angles C4'-P-C4' energy: -142.627 flat angles P-C4'-P energy: -81.002 tors. eta vs tors. theta energy: -163.609 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2068.931523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.931523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.042167 (E_RNA) where: Base-Base interactions energy: -1483.882 where: short stacking energy: -594.584 Base-Backbone interact. energy: -2.641 local terms energy: -593.518811 where: bonds (distance) C4'-P energy: -119.866 bonds (distance) P-C4' energy: -101.051 flat angles C4'-P-C4' energy: -145.839 flat angles P-C4'-P energy: -66.343 tors. eta vs tors. theta energy: -160.419 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1901.333909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.333909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.122529 (E_RNA) where: Base-Base interactions energy: -1350.346 where: short stacking energy: -534.004 Base-Backbone interact. energy: 0.746 local terms energy: -562.522998 where: bonds (distance) C4'-P energy: -102.071 bonds (distance) P-C4' energy: -107.786 flat angles C4'-P-C4' energy: -132.035 flat angles P-C4'-P energy: -87.930 tors. eta vs tors. theta energy: -132.700 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2672.616084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.616084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.589612 (E_RNA) where: Base-Base interactions energy: -1868.108 where: short stacking energy: -790.140 Base-Backbone interact. energy: -6.891 local terms energy: -807.590349 where: bonds (distance) C4'-P energy: -145.368 bonds (distance) P-C4' energy: -144.088 flat angles C4'-P-C4' energy: -171.035 flat angles P-C4'-P energy: -111.087 tors. eta vs tors. theta energy: -236.013 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2640.318880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.201284 (E_RNA) where: Base-Base interactions energy: -1809.328 where: short stacking energy: -783.870 Base-Backbone interact. energy: 3.195 local terms energy: -837.068127 where: bonds (distance) C4'-P energy: -157.480 bonds (distance) P-C4' energy: -152.433 flat angles C4'-P-C4' energy: -172.838 flat angles P-C4'-P energy: -116.044 tors. eta vs tors. theta energy: -238.272 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2558.693373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.693373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.982872 (E_RNA) where: Base-Base interactions energy: -1758.826 where: short stacking energy: -756.735 Base-Backbone interact. energy: 3.060 local terms energy: -807.217389 where: bonds (distance) C4'-P energy: -146.450 bonds (distance) P-C4' energy: -147.315 flat angles C4'-P-C4' energy: -177.761 flat angles P-C4'-P energy: -105.637 tors. eta vs tors. theta energy: -230.054 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2485.354952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.354952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.611857 (E_RNA) where: Base-Base interactions energy: -1675.406 where: short stacking energy: -711.316 Base-Backbone interact. energy: 1.755 local terms energy: -816.961116 where: bonds (distance) C4'-P energy: -138.717 bonds (distance) P-C4' energy: -168.889 flat angles C4'-P-C4' energy: -170.428 flat angles P-C4'-P energy: -110.422 tors. eta vs tors. theta energy: -228.505 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2386.483614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.483614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.642341 (E_RNA) where: Base-Base interactions energy: -1658.693 where: short stacking energy: -689.748 Base-Backbone interact. energy: -0.389 local terms energy: -731.560260 where: bonds (distance) C4'-P energy: -123.667 bonds (distance) P-C4' energy: -138.518 flat angles C4'-P-C4' energy: -159.234 flat angles P-C4'-P energy: -106.191 tors. eta vs tors. theta energy: -203.950 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2263.870215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.870215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.458780 (E_RNA) where: Base-Base interactions energy: -1574.563 where: short stacking energy: -670.767 Base-Backbone interact. energy: -3.684 local terms energy: -693.211181 where: bonds (distance) C4'-P energy: -136.142 bonds (distance) P-C4' energy: -131.229 flat angles C4'-P-C4' energy: -146.033 flat angles P-C4'-P energy: -92.563 tors. eta vs tors. theta energy: -187.244 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2239.982829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.982829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.059502 (E_RNA) where: Base-Base interactions energy: -1542.108 where: short stacking energy: -641.863 Base-Backbone interact. energy: -1.265 local terms energy: -701.686178 where: bonds (distance) C4'-P energy: -121.579 bonds (distance) P-C4' energy: -135.371 flat angles C4'-P-C4' energy: -163.495 flat angles P-C4'-P energy: -98.987 tors. eta vs tors. theta energy: -182.253 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2100.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.991422 (E_RNA) where: Base-Base interactions energy: -1451.175 where: short stacking energy: -599.793 Base-Backbone interact. energy: -1.312 local terms energy: -650.504209 where: bonds (distance) C4'-P energy: -131.557 bonds (distance) P-C4' energy: -138.491 flat angles C4'-P-C4' energy: -136.470 flat angles P-C4'-P energy: -86.612 tors. eta vs tors. theta energy: -157.373 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2128.557950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.557950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.977886 (E_RNA) where: Base-Base interactions energy: -1495.561 where: short stacking energy: -625.806 Base-Backbone interact. energy: 1.198 local terms energy: -637.614533 where: bonds (distance) C4'-P energy: -112.528 bonds (distance) P-C4' energy: -121.778 flat angles C4'-P-C4' energy: -142.863 flat angles P-C4'-P energy: -88.856 tors. eta vs tors. theta energy: -171.590 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1967.586922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.586922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.156332 (E_RNA) where: Base-Base interactions energy: -1373.024 where: short stacking energy: -549.008 Base-Backbone interact. energy: -2.125 local terms energy: -605.007392 where: bonds (distance) C4'-P energy: -115.376 bonds (distance) P-C4' energy: -115.901 flat angles C4'-P-C4' energy: -139.060 flat angles P-C4'-P energy: -77.740 tors. eta vs tors. theta energy: -156.930 Dist. restrs. and SS energy: 12.569 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2699.363733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.363733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.762081 (E_RNA) where: Base-Base interactions energy: -1877.140 where: short stacking energy: -812.388 Base-Backbone interact. energy: -5.901 local terms energy: -826.721187 where: bonds (distance) C4'-P energy: -151.614 bonds (distance) P-C4' energy: -148.700 flat angles C4'-P-C4' energy: -173.264 flat angles P-C4'-P energy: -119.146 tors. eta vs tors. theta energy: -233.998 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2607.655007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.655007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.761269 (E_RNA) where: Base-Base interactions energy: -1766.316 where: short stacking energy: -766.948 Base-Backbone interact. energy: -2.563 local terms energy: -841.882768 where: bonds (distance) C4'-P energy: -156.493 bonds (distance) P-C4' energy: -155.374 flat angles C4'-P-C4' energy: -182.475 flat angles P-C4'-P energy: -122.904 tors. eta vs tors. theta energy: -224.637 Dist. restrs. and SS energy: 3.106 (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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2609.215724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.215724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.399660 (E_RNA) where: Base-Base interactions energy: -1812.004 where: short stacking energy: -798.344 Base-Backbone interact. energy: 0.263 local terms energy: -799.658044 where: bonds (distance) C4'-P energy: -130.861 bonds (distance) P-C4' energy: -136.932 flat angles C4'-P-C4' energy: -181.534 flat angles P-C4'-P energy: -118.261 tors. eta vs tors. theta energy: -232.070 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2446.648534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.648534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.231693 (E_RNA) where: Base-Base interactions energy: -1720.763 where: short stacking energy: -719.080 Base-Backbone interact. energy: -2.380 local terms energy: -727.088157 where: bonds (distance) C4'-P energy: -127.570 bonds (distance) P-C4' energy: -120.983 flat angles C4'-P-C4' energy: -165.423 flat angles P-C4'-P energy: -104.984 tors. eta vs tors. theta energy: -208.129 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2405.226314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.226314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.909179 (E_RNA) where: Base-Base interactions energy: -1666.824 where: short stacking energy: -730.601 Base-Backbone interact. energy: -3.251 local terms energy: -743.833366 where: bonds (distance) C4'-P energy: -128.853 bonds (distance) P-C4' energy: -129.747 flat angles C4'-P-C4' energy: -160.408 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -226.220 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2363.967553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.967553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.196511 (E_RNA) where: Base-Base interactions energy: -1641.804 where: short stacking energy: -683.077 Base-Backbone interact. energy: 0.791 local terms energy: -725.183897 where: bonds (distance) C4'-P energy: -120.840 bonds (distance) P-C4' energy: -138.898 flat angles C4'-P-C4' energy: -166.153 flat angles P-C4'-P energy: -99.624 tors. eta vs tors. theta energy: -199.669 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2163.033221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.033221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.866805 (E_RNA) where: Base-Base interactions energy: -1509.372 where: short stacking energy: -617.989 Base-Backbone interact. energy: -2.569 local terms energy: -659.925644 where: bonds (distance) C4'-P energy: -117.964 bonds (distance) P-C4' energy: -120.733 flat angles C4'-P-C4' energy: -151.225 flat angles P-C4'-P energy: -100.061 tors. eta vs tors. theta energy: -169.942 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2115.783586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.783586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.506833 (E_RNA) where: Base-Base interactions energy: -1462.494 where: short stacking energy: -604.904 Base-Backbone interact. energy: -0.346 local terms energy: -657.667099 where: bonds (distance) C4'-P energy: -113.509 bonds (distance) P-C4' energy: -123.735 flat angles C4'-P-C4' energy: -134.984 flat angles P-C4'-P energy: -92.707 tors. eta vs tors. theta energy: -192.731 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2023.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.332000 (E_RNA) where: Base-Base interactions energy: -1446.956 where: short stacking energy: -595.593 Base-Backbone interact. energy: -3.255 local terms energy: -578.120240 where: bonds (distance) C4'-P energy: -117.371 bonds (distance) P-C4' energy: -118.335 flat angles C4'-P-C4' energy: -122.249 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -138.015 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1881.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.385334 (E_RNA) where: Base-Base interactions energy: -1325.714 where: short stacking energy: -553.374 Base-Backbone interact. energy: 3.075 local terms energy: -570.745969 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -90.453 flat angles C4'-P-C4' energy: -124.027 flat angles P-C4'-P energy: -78.733 tors. eta vs tors. theta energy: -162.810 Dist. restrs. and SS energy: 11.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2705.008423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.008423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.667401 (E_RNA) where: Base-Base interactions energy: -1864.085 where: short stacking energy: -810.097 Base-Backbone interact. energy: -1.191 local terms energy: -849.391160 where: bonds (distance) C4'-P energy: -158.017 bonds (distance) P-C4' energy: -153.215 flat angles C4'-P-C4' energy: -175.341 flat angles P-C4'-P energy: -135.096 tors. eta vs tors. theta energy: -227.723 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2621.798341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.798341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.438081 (E_RNA) where: Base-Base interactions energy: -1824.143 where: short stacking energy: -770.177 Base-Backbone interact. energy: 3.519 local terms energy: -804.813944 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -152.507 flat angles C4'-P-C4' energy: -168.272 flat angles P-C4'-P energy: -122.821 tors. eta vs tors. theta energy: -229.556 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2608.528754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.528754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.325389 (E_RNA) where: Base-Base interactions energy: -1820.798 where: short stacking energy: -810.686 Base-Backbone interact. energy: -3.215 local terms energy: -788.312661 where: bonds (distance) C4'-P energy: -128.871 bonds (distance) P-C4' energy: -133.565 flat angles C4'-P-C4' energy: -170.241 flat angles P-C4'-P energy: -119.235 tors. eta vs tors. theta energy: -236.401 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2459.437633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.437633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.537648 (E_RNA) where: Base-Base interactions energy: -1720.632 where: short stacking energy: -727.571 Base-Backbone interact. energy: -2.528 local terms energy: -738.377348 where: bonds (distance) C4'-P energy: -143.240 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -146.180 flat angles P-C4'-P energy: -98.539 tors. eta vs tors. theta energy: -224.996 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2353.287671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.287671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.520828 (E_RNA) where: Base-Base interactions energy: -1653.263 where: short stacking energy: -702.810 Base-Backbone interact. energy: -1.097 local terms energy: -710.161088 where: bonds (distance) C4'-P energy: -136.266 bonds (distance) P-C4' energy: -120.821 flat angles C4'-P-C4' energy: -158.420 flat angles P-C4'-P energy: -101.863 tors. eta vs tors. theta energy: -192.792 Dist. restrs. and SS energy: 11.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2336.203668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.203668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.327950 (E_RNA) where: Base-Base interactions energy: -1595.091 where: short stacking energy: -685.414 Base-Backbone interact. energy: 2.576 local terms energy: -747.813221 where: bonds (distance) C4'-P energy: -139.781 bonds (distance) P-C4' energy: -139.986 flat angles C4'-P-C4' energy: -152.350 flat angles P-C4'-P energy: -125.443 tors. eta vs tors. theta energy: -190.254 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: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2148.903367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.903367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.081960 (E_RNA) where: Base-Base interactions energy: -1512.103 where: short stacking energy: -599.443 Base-Backbone interact. energy: -1.769 local terms energy: -639.210054 where: bonds (distance) C4'-P energy: -112.769 bonds (distance) P-C4' energy: -111.864 flat angles C4'-P-C4' energy: -142.203 flat angles P-C4'-P energy: -99.620 tors. eta vs tors. theta energy: -172.755 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2071.464662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.464662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.601242 (E_RNA) where: Base-Base interactions energy: -1453.652 where: short stacking energy: -588.071 Base-Backbone interact. energy: 1.639 local terms energy: -624.588231 where: bonds (distance) C4'-P energy: -117.902 bonds (distance) P-C4' energy: -117.986 flat angles C4'-P-C4' energy: -140.120 flat angles P-C4'-P energy: -84.823 tors. eta vs tors. theta energy: -163.758 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2047.648124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.648124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.321539 (E_RNA) where: Base-Base interactions energy: -1470.703 where: short stacking energy: -599.423 Base-Backbone interact. energy: 4.435 local terms energy: -586.053322 where: bonds (distance) C4'-P energy: -105.604 bonds (distance) P-C4' energy: -106.936 flat angles C4'-P-C4' energy: -131.114 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -146.867 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1843.188701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.188701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.153602 (E_RNA) where: Base-Base interactions energy: -1278.603 where: short stacking energy: -503.221 Base-Backbone interact. energy: 2.343 local terms energy: -572.893421 where: bonds (distance) C4'-P energy: -122.590 bonds (distance) P-C4' energy: -113.397 flat angles C4'-P-C4' energy: -120.725 flat angles P-C4'-P energy: -85.787 tors. eta vs tors. theta energy: -130.395 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2689.808927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.808927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.881252 (E_RNA) where: Base-Base interactions energy: -1843.791 where: short stacking energy: -772.107 Base-Backbone interact. energy: -2.961 local terms energy: -852.129364 where: bonds (distance) C4'-P energy: -162.372 bonds (distance) P-C4' energy: -143.998 flat angles C4'-P-C4' energy: -184.312 flat angles P-C4'-P energy: -135.350 tors. eta vs tors. theta energy: -226.096 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2650.328860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.328860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.576085 (E_RNA) where: Base-Base interactions energy: -1811.707 where: short stacking energy: -781.606 Base-Backbone interact. energy: -4.753 local terms energy: -838.116200 where: bonds (distance) C4'-P energy: -166.763 bonds (distance) P-C4' energy: -147.797 flat angles C4'-P-C4' energy: -171.816 flat angles P-C4'-P energy: -115.641 tors. eta vs tors. theta energy: -236.100 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2620.203216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.203216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.044753 (E_RNA) where: Base-Base interactions energy: -1821.525 where: short stacking energy: -785.510 Base-Backbone interact. energy: -1.845 local terms energy: -799.674489 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -140.829 flat angles C4'-P-C4' energy: -172.794 flat angles P-C4'-P energy: -102.854 tors. eta vs tors. theta energy: -234.944 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2496.755073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.755073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.573314 (E_RNA) where: Base-Base interactions energy: -1712.901 where: short stacking energy: -735.047 Base-Backbone interact. energy: -3.484 local terms energy: -785.188208 where: bonds (distance) C4'-P energy: -139.280 bonds (distance) P-C4' energy: -141.396 flat angles C4'-P-C4' energy: -176.452 flat angles P-C4'-P energy: -109.114 tors. eta vs tors. theta energy: -218.946 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2376.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.448324 (E_RNA) where: Base-Base interactions energy: -1665.652 where: short stacking energy: -699.526 Base-Backbone interact. energy: -1.434 local terms energy: -712.362310 where: bonds (distance) C4'-P energy: -112.312 bonds (distance) P-C4' energy: -155.359 flat angles C4'-P-C4' energy: -146.633 flat angles P-C4'-P energy: -92.563 tors. eta vs tors. theta energy: -205.495 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: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2295.519021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.519021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.362160 (E_RNA) where: Base-Base interactions energy: -1563.765 where: short stacking energy: -670.229 Base-Backbone interact. energy: -1.068 local terms energy: -732.529904 where: bonds (distance) C4'-P energy: -133.929 bonds (distance) P-C4' energy: -139.482 flat angles C4'-P-C4' energy: -155.427 flat angles P-C4'-P energy: -103.386 tors. eta vs tors. theta energy: -200.305 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2181.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.349702 (E_RNA) where: Base-Base interactions energy: -1529.489 where: short stacking energy: -635.127 Base-Backbone interact. energy: 1.482 local terms energy: -657.342134 where: bonds (distance) C4'-P energy: -133.844 bonds (distance) P-C4' energy: -126.064 flat angles C4'-P-C4' energy: -149.376 flat angles P-C4'-P energy: -87.135 tors. eta vs tors. theta energy: -160.924 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2102.127128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.127128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.789571 (E_RNA) where: Base-Base interactions energy: -1468.640 where: short stacking energy: -620.145 Base-Backbone interact. energy: 0.215 local terms energy: -641.365089 where: bonds (distance) C4'-P energy: -108.936 bonds (distance) P-C4' energy: -122.445 flat angles C4'-P-C4' energy: -163.066 flat angles P-C4'-P energy: -72.956 tors. eta vs tors. theta energy: -173.961 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1985.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.331120 (E_RNA) where: Base-Base interactions energy: -1385.942 where: short stacking energy: -570.986 Base-Backbone interact. energy: -2.477 local terms energy: -607.911418 where: bonds (distance) C4'-P energy: -119.139 bonds (distance) P-C4' energy: -118.867 flat angles C4'-P-C4' energy: -143.693 flat angles P-C4'-P energy: -71.271 tors. eta vs tors. theta energy: -154.942 Dist. restrs. and SS energy: 10.336 (S_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: 97 Temperature: 1.350000 Total energy: -1846.373106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.373106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.062371 (E_RNA) where: Base-Base interactions energy: -1261.403 where: short stacking energy: -518.409 Base-Backbone interact. energy: -0.849 local terms energy: -595.811053 where: bonds (distance) C4'-P energy: -120.641 bonds (distance) P-C4' energy: -114.459 flat angles C4'-P-C4' energy: -138.692 flat angles P-C4'-P energy: -89.741 tors. eta vs tors. theta energy: -132.279 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2695.151931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.151931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.528832 (E_RNA) where: Base-Base interactions energy: -1882.938 where: short stacking energy: -827.738 Base-Backbone interact. energy: -4.583 local terms energy: -817.007776 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -146.336 flat angles C4'-P-C4' energy: -174.983 flat angles P-C4'-P energy: -111.391 tors. eta vs tors. theta energy: -239.317 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2610.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.033023 (E_RNA) where: Base-Base interactions energy: -1777.878 where: short stacking energy: -761.918 Base-Backbone interact. energy: -3.085 local terms energy: -834.070082 where: bonds (distance) C4'-P energy: -157.165 bonds (distance) P-C4' energy: -166.825 flat angles C4'-P-C4' energy: -169.082 flat angles P-C4'-P energy: -112.800 tors. eta vs tors. theta energy: -228.198 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2614.994691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.994691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.863818 (E_RNA) where: Base-Base interactions energy: -1813.165 where: short stacking energy: -774.100 Base-Backbone interact. energy: -1.708 local terms energy: -801.991450 where: bonds (distance) C4'-P energy: -147.754 bonds (distance) P-C4' energy: -135.890 flat angles C4'-P-C4' energy: -175.727 flat angles P-C4'-P energy: -102.156 tors. eta vs tors. theta energy: -240.464 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2471.423113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.423113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.534503 (E_RNA) where: Base-Base interactions energy: -1704.792 where: short stacking energy: -745.669 Base-Backbone interact. energy: -1.008 local terms energy: -768.734504 where: bonds (distance) C4'-P energy: -148.325 bonds (distance) P-C4' energy: -130.421 flat angles C4'-P-C4' energy: -162.883 flat angles P-C4'-P energy: -108.447 tors. eta vs tors. theta energy: -218.658 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2424.260611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.260611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.257651 (E_RNA) where: Base-Base interactions energy: -1652.564 where: short stacking energy: -722.313 Base-Backbone interact. energy: 1.802 local terms energy: -776.495141 where: bonds (distance) C4'-P energy: -117.764 bonds (distance) P-C4' energy: -155.457 flat angles C4'-P-C4' energy: -169.078 flat angles P-C4'-P energy: -108.617 tors. eta vs tors. theta energy: -225.579 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2291.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.653498 (E_RNA) where: Base-Base interactions energy: -1603.081 where: short stacking energy: -682.556 Base-Backbone interact. energy: -1.582 local terms energy: -690.991018 where: bonds (distance) C4'-P energy: -113.768 bonds (distance) P-C4' energy: -137.462 flat angles C4'-P-C4' energy: -154.267 flat angles P-C4'-P energy: -95.897 tors. eta vs tors. theta energy: -189.597 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2145.851342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.851342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.867731 (E_RNA) where: Base-Base interactions energy: -1488.782 where: short stacking energy: -604.709 Base-Backbone interact. energy: -3.995 local terms energy: -659.091071 where: bonds (distance) C4'-P energy: -124.603 bonds (distance) P-C4' energy: -137.004 flat angles C4'-P-C4' energy: -148.144 flat angles P-C4'-P energy: -97.813 tors. eta vs tors. theta energy: -151.527 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2122.853294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.853294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.405581 (E_RNA) where: Base-Base interactions energy: -1493.385 where: short stacking energy: -634.380 Base-Backbone interact. energy: -0.227 local terms energy: -633.793589 where: bonds (distance) C4'-P energy: -117.624 bonds (distance) P-C4' energy: -113.983 flat angles C4'-P-C4' energy: -144.405 flat angles P-C4'-P energy: -83.295 tors. eta vs tors. theta energy: -174.486 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1976.704774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.704774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.894032 (E_RNA) where: Base-Base interactions energy: -1401.820 where: short stacking energy: -570.130 Base-Backbone interact. energy: 1.308 local terms energy: -582.382011 where: bonds (distance) C4'-P energy: -90.203 bonds (distance) P-C4' energy: -120.430 flat angles C4'-P-C4' energy: -121.893 flat angles P-C4'-P energy: -80.166 tors. eta vs tors. theta energy: -169.689 Dist. restrs. and SS energy: 6.189 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1917.638181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.638181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.233594 (E_RNA) where: Base-Base interactions energy: -1356.801 where: short stacking energy: -565.646 Base-Backbone interact. energy: -3.490 local terms energy: -565.942911 where: bonds (distance) C4'-P energy: -103.727 bonds (distance) P-C4' energy: -123.698 flat angles C4'-P-C4' energy: -129.774 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -141.137 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2710.738330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.738330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.681965 (E_RNA) where: Base-Base interactions energy: -1873.689 where: short stacking energy: -819.134 Base-Backbone interact. energy: -3.809 local terms energy: -839.184516 where: bonds (distance) C4'-P energy: -155.024 bonds (distance) P-C4' energy: -146.906 flat angles C4'-P-C4' energy: -179.125 flat angles P-C4'-P energy: -116.392 tors. eta vs tors. theta energy: -241.737 Dist. restrs. and SS energy: 5.944 (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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2629.304958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.304958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.371903 (E_RNA) where: Base-Base interactions energy: -1810.708 where: short stacking energy: -754.793 Base-Backbone interact. energy: -5.545 local terms energy: -818.118947 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -147.290 flat angles C4'-P-C4' energy: -176.689 flat angles P-C4'-P energy: -115.587 tors. eta vs tors. theta energy: -232.822 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2567.227745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.227745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.510394 (E_RNA) where: Base-Base interactions energy: -1769.846 where: short stacking energy: -758.396 Base-Backbone interact. energy: -6.081 local terms energy: -793.583658 where: bonds (distance) C4'-P energy: -137.900 bonds (distance) P-C4' energy: -138.243 flat angles C4'-P-C4' energy: -176.009 flat angles P-C4'-P energy: -104.051 tors. eta vs tors. theta energy: -237.382 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2474.455929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.455929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.651927 (E_RNA) where: Base-Base interactions energy: -1702.268 where: short stacking energy: -716.543 Base-Backbone interact. energy: 3.116 local terms energy: -779.499705 where: bonds (distance) C4'-P energy: -130.012 bonds (distance) P-C4' energy: -149.414 flat angles C4'-P-C4' energy: -166.053 flat angles P-C4'-P energy: -109.620 tors. eta vs tors. theta energy: -224.401 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2387.720018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.720018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.203579 (E_RNA) where: Base-Base interactions energy: -1658.620 where: short stacking energy: -692.128 Base-Backbone interact. energy: -1.031 local terms energy: -731.552364 where: bonds (distance) C4'-P energy: -122.638 bonds (distance) P-C4' energy: -132.102 flat angles C4'-P-C4' energy: -170.360 flat angles P-C4'-P energy: -96.062 tors. eta vs tors. theta energy: -210.391 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2299.339219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.339219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.119027 (E_RNA) where: Base-Base interactions energy: -1587.154 where: short stacking energy: -682.049 Base-Backbone interact. energy: 4.834 local terms energy: -723.799039 where: bonds (distance) C4'-P energy: -134.473 bonds (distance) P-C4' energy: -143.432 flat angles C4'-P-C4' energy: -151.740 flat angles P-C4'-P energy: -91.802 tors. eta vs tors. theta energy: -202.352 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2140.947728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.947728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.322159 (E_RNA) where: Base-Base interactions energy: -1477.441 where: short stacking energy: -592.611 Base-Backbone interact. energy: -2.136 local terms energy: -673.744591 where: bonds (distance) C4'-P energy: -140.920 bonds (distance) P-C4' energy: -139.073 flat angles C4'-P-C4' energy: -142.294 flat angles P-C4'-P energy: -84.041 tors. eta vs tors. theta energy: -167.415 Dist. restrs. and SS energy: 12.374 (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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2119.175739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.175739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.551813 (E_RNA) where: Base-Base interactions energy: -1499.633 where: short stacking energy: -640.329 Base-Backbone interact. energy: -1.788 local terms energy: -630.131432 where: bonds (distance) C4'-P energy: -130.804 bonds (distance) P-C4' energy: -129.185 flat angles C4'-P-C4' energy: -132.127 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -170.886 Dist. restrs. and SS energy: 12.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2063.990184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.990184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.547010 (E_RNA) where: Base-Base interactions energy: -1472.631 where: short stacking energy: -613.919 Base-Backbone interact. energy: 4.168 local terms energy: -601.084458 where: bonds (distance) C4'-P energy: -113.005 bonds (distance) P-C4' energy: -97.557 flat angles C4'-P-C4' energy: -131.595 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -165.496 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1936.803029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.803029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.949578 (E_RNA) where: Base-Base interactions energy: -1350.278 where: short stacking energy: -541.991 Base-Backbone interact. energy: -0.715 local terms energy: -592.956889 where: bonds (distance) C4'-P energy: -113.099 bonds (distance) P-C4' energy: -127.008 flat angles C4'-P-C4' energy: -131.580 flat angles P-C4'-P energy: -79.626 tors. eta vs tors. theta energy: -141.644 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2692.855602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.855602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.884826 (E_RNA) where: Base-Base interactions energy: -1847.869 where: short stacking energy: -776.080 Base-Backbone interact. energy: -3.493 local terms energy: -846.522963 where: bonds (distance) C4'-P energy: -161.594 bonds (distance) P-C4' energy: -148.781 flat angles C4'-P-C4' energy: -176.092 flat angles P-C4'-P energy: -124.587 tors. eta vs tors. theta energy: -235.470 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2617.866302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.866302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.246532 (E_RNA) where: Base-Base interactions energy: -1834.295 where: short stacking energy: -791.893 Base-Backbone interact. energy: -1.135 local terms energy: -792.817221 where: bonds (distance) C4'-P energy: -148.910 bonds (distance) P-C4' energy: -140.603 flat angles C4'-P-C4' energy: -172.472 flat angles P-C4'-P energy: -104.593 tors. eta vs tors. theta energy: -226.238 Dist. restrs. and SS energy: 10.380 (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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2611.568014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.568014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.567651 (E_RNA) where: Base-Base interactions energy: -1807.436 where: short stacking energy: -780.391 Base-Backbone interact. energy: -6.564 local terms energy: -800.567640 where: bonds (distance) C4'-P energy: -140.447 bonds (distance) P-C4' energy: -143.145 flat angles C4'-P-C4' energy: -171.640 flat angles P-C4'-P energy: -119.722 tors. eta vs tors. theta energy: -225.614 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2451.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.879575 (E_RNA) where: Base-Base interactions energy: -1701.653 where: short stacking energy: -739.376 Base-Backbone interact. energy: 1.491 local terms energy: -752.717339 where: bonds (distance) C4'-P energy: -129.780 bonds (distance) P-C4' energy: -143.500 flat angles C4'-P-C4' energy: -156.141 flat angles P-C4'-P energy: -104.204 tors. eta vs tors. theta energy: -219.092 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2394.214145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.214145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.031772 (E_RNA) where: Base-Base interactions energy: -1686.794 where: short stacking energy: -706.033 Base-Backbone interact. energy: 1.091 local terms energy: -713.328011 where: bonds (distance) C4'-P energy: -117.506 bonds (distance) P-C4' energy: -138.399 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -112.329 tors. eta vs tors. theta energy: -198.893 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2326.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.231131 (E_RNA) where: Base-Base interactions energy: -1639.430 where: short stacking energy: -663.806 Base-Backbone interact. energy: -1.516 local terms energy: -687.284992 where: bonds (distance) C4'-P energy: -114.394 bonds (distance) P-C4' energy: -127.873 flat angles C4'-P-C4' energy: -156.125 flat angles P-C4'-P energy: -95.176 tors. eta vs tors. theta energy: -193.717 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2187.424988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.424988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.013168 (E_RNA) where: Base-Base interactions energy: -1523.673 where: short stacking energy: -626.542 Base-Backbone interact. energy: 0.463 local terms energy: -674.803651 where: bonds (distance) C4'-P energy: -117.033 bonds (distance) P-C4' energy: -136.438 flat angles C4'-P-C4' energy: -147.387 flat angles P-C4'-P energy: -82.519 tors. eta vs tors. theta energy: -191.426 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2117.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.991082 (E_RNA) where: Base-Base interactions energy: -1493.611 where: short stacking energy: -614.778 Base-Backbone interact. energy: -1.938 local terms energy: -628.442470 where: bonds (distance) C4'-P energy: -119.722 bonds (distance) P-C4' energy: -109.760 flat angles C4'-P-C4' energy: -134.508 flat angles P-C4'-P energy: -95.487 tors. eta vs tors. theta energy: -168.966 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2027.217873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.217873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.279806 (E_RNA) where: Base-Base interactions energy: -1388.566 where: short stacking energy: -564.948 Base-Backbone interact. energy: -1.491 local terms energy: -642.222996 where: bonds (distance) C4'-P energy: -119.938 bonds (distance) P-C4' energy: -143.474 flat angles C4'-P-C4' energy: -145.801 flat angles P-C4'-P energy: -85.600 tors. eta vs tors. theta energy: -147.410 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1876.245012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.245012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.808939 (E_RNA) where: Base-Base interactions energy: -1329.536 where: short stacking energy: -523.297 Base-Backbone interact. energy: 0.151 local terms energy: -554.424160 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -103.750 flat angles C4'-P-C4' energy: -122.631 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -134.885 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2682.046647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.046647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.086421 (E_RNA) where: Base-Base interactions energy: -1851.233 where: short stacking energy: -797.921 Base-Backbone interact. energy: -4.546 local terms energy: -832.307599 where: bonds (distance) C4'-P energy: -148.560 bonds (distance) P-C4' energy: -152.628 flat angles C4'-P-C4' energy: -164.207 flat angles P-C4'-P energy: -127.355 tors. eta vs tors. theta energy: -239.558 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2616.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.747603 (E_RNA) where: Base-Base interactions energy: -1800.763 where: short stacking energy: -768.521 Base-Backbone interact. energy: -2.216 local terms energy: -820.767748 where: bonds (distance) C4'-P energy: -154.769 bonds (distance) P-C4' energy: -162.360 flat angles C4'-P-C4' energy: -168.541 flat angles P-C4'-P energy: -113.226 tors. eta vs tors. theta energy: -221.871 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2561.818854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.818854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.894542 (E_RNA) where: Base-Base interactions energy: -1803.630 where: short stacking energy: -759.265 Base-Backbone interact. energy: -4.255 local terms energy: -758.008831 where: bonds (distance) C4'-P energy: -136.934 bonds (distance) P-C4' energy: -141.265 flat angles C4'-P-C4' energy: -161.506 flat angles P-C4'-P energy: -104.467 tors. eta vs tors. theta energy: -213.837 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2494.246630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.246630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.566140 (E_RNA) where: Base-Base interactions energy: -1710.550 where: short stacking energy: -748.475 Base-Backbone interact. energy: -2.547 local terms energy: -784.469373 where: bonds (distance) C4'-P energy: -138.107 bonds (distance) P-C4' energy: -153.121 flat angles C4'-P-C4' energy: -152.311 flat angles P-C4'-P energy: -115.740 tors. eta vs tors. theta energy: -225.190 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2388.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.631086 (E_RNA) where: Base-Base interactions energy: -1665.567 where: short stacking energy: -700.698 Base-Backbone interact. energy: 2.677 local terms energy: -729.740545 where: bonds (distance) C4'-P energy: -127.542 bonds (distance) P-C4' energy: -141.480 flat angles C4'-P-C4' energy: -157.614 flat angles P-C4'-P energy: -99.535 tors. eta vs tors. theta energy: -203.569 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2303.687088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.687088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.492967 (E_RNA) where: Base-Base interactions energy: -1593.396 where: short stacking energy: -672.255 Base-Backbone interact. energy: 0.875 local terms energy: -715.972449 where: bonds (distance) C4'-P energy: -133.733 bonds (distance) P-C4' energy: -141.277 flat angles C4'-P-C4' energy: -158.261 flat angles P-C4'-P energy: -90.976 tors. eta vs tors. theta energy: -191.727 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2227.110767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.110767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.883019 (E_RNA) where: Base-Base interactions energy: -1562.411 where: short stacking energy: -663.297 Base-Backbone interact. energy: -3.418 local terms energy: -672.054012 where: bonds (distance) C4'-P energy: -133.527 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -142.452 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -184.987 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2112.585337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.585337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.886517 (E_RNA) where: Base-Base interactions energy: -1482.220 where: short stacking energy: -620.213 Base-Backbone interact. energy: 0.194 local terms energy: -638.861090 where: bonds (distance) C4'-P energy: -122.752 bonds (distance) P-C4' energy: -119.585 flat angles C4'-P-C4' energy: -150.895 flat angles P-C4'-P energy: -76.642 tors. eta vs tors. theta energy: -168.986 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2020.446617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.446617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.623581 (E_RNA) where: Base-Base interactions energy: -1389.780 where: short stacking energy: -592.452 Base-Backbone interact. energy: 1.417 local terms energy: -641.260887 where: bonds (distance) C4'-P energy: -106.582 bonds (distance) P-C4' energy: -132.125 flat angles C4'-P-C4' energy: -135.382 flat angles P-C4'-P energy: -96.680 tors. eta vs tors. theta energy: -170.491 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1862.051766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.051766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.130904 (E_RNA) where: Base-Base interactions energy: -1324.592 where: short stacking energy: -506.303 Base-Backbone interact. energy: 2.563 local terms energy: -548.101794 where: bonds (distance) C4'-P energy: -118.663 bonds (distance) P-C4' energy: -105.981 flat angles C4'-P-C4' energy: -114.913 flat angles P-C4'-P energy: -86.759 tors. eta vs tors. theta energy: -121.786 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2718.160972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.772887 (E_RNA) where: Base-Base interactions energy: -1867.609 where: short stacking energy: -807.512 Base-Backbone interact. energy: -3.318 local terms energy: -851.845868 where: bonds (distance) C4'-P energy: -152.243 bonds (distance) P-C4' energy: -147.739 flat angles C4'-P-C4' energy: -181.902 flat angles P-C4'-P energy: -125.746 tors. eta vs tors. theta energy: -244.216 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2642.992696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.992696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.136056 (E_RNA) where: Base-Base interactions energy: -1849.017 where: short stacking energy: -794.430 Base-Backbone interact. energy: -1.328 local terms energy: -803.790528 where: bonds (distance) C4'-P energy: -142.889 bonds (distance) P-C4' energy: -140.826 flat angles C4'-P-C4' energy: -173.594 flat angles P-C4'-P energy: -114.361 tors. eta vs tors. theta energy: -232.121 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2589.263659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.263659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.229159 (E_RNA) where: Base-Base interactions energy: -1799.056 where: short stacking energy: -743.438 Base-Backbone interact. energy: -3.856 local terms energy: -789.317099 where: bonds (distance) C4'-P energy: -144.452 bonds (distance) P-C4' energy: -154.556 flat angles C4'-P-C4' energy: -167.683 flat angles P-C4'-P energy: -101.962 tors. eta vs tors. theta energy: -220.665 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2480.139534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.139534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.119464 (E_RNA) where: Base-Base interactions energy: -1688.446 where: short stacking energy: -729.217 Base-Backbone interact. energy: -2.527 local terms energy: -792.146556 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -147.026 flat angles C4'-P-C4' energy: -175.972 flat angles P-C4'-P energy: -112.737 tors. eta vs tors. theta energy: -222.707 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2415.396317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.396317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.860853 (E_RNA) where: Base-Base interactions energy: -1689.730 where: short stacking energy: -723.565 Base-Backbone interact. energy: 2.021 local terms energy: -730.152193 where: bonds (distance) C4'-P energy: -130.350 bonds (distance) P-C4' energy: -144.561 flat angles C4'-P-C4' energy: -146.953 flat angles P-C4'-P energy: -104.577 tors. eta vs tors. theta energy: -203.711 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2296.983341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.983341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.727959 (E_RNA) where: Base-Base interactions energy: -1584.868 where: short stacking energy: -678.069 Base-Backbone interact. energy: -0.895 local terms energy: -713.964787 where: bonds (distance) C4'-P energy: -136.998 bonds (distance) P-C4' energy: -135.990 flat angles C4'-P-C4' energy: -150.204 flat angles P-C4'-P energy: -100.531 tors. eta vs tors. theta energy: -190.241 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2206.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.827978 (E_RNA) where: Base-Base interactions energy: -1539.812 where: short stacking energy: -642.016 Base-Backbone interact. energy: -1.185 local terms energy: -671.830265 where: bonds (distance) C4'-P energy: -117.944 bonds (distance) P-C4' energy: -127.438 flat angles C4'-P-C4' energy: -155.324 flat angles P-C4'-P energy: -100.175 tors. eta vs tors. theta energy: -170.949 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2147.601007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.601007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.033795 (E_RNA) where: Base-Base interactions energy: -1501.188 where: short stacking energy: -605.578 Base-Backbone interact. energy: -4.270 local terms energy: -646.575049 where: bonds (distance) C4'-P energy: -115.229 bonds (distance) P-C4' energy: -123.100 flat angles C4'-P-C4' energy: -146.849 flat angles P-C4'-P energy: -91.926 tors. eta vs tors. theta energy: -169.471 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2065.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.692657 (E_RNA) where: Base-Base interactions energy: -1440.019 where: short stacking energy: -596.609 Base-Backbone interact. energy: -1.921 local terms energy: -631.752588 where: bonds (distance) C4'-P energy: -135.968 bonds (distance) P-C4' energy: -120.379 flat angles C4'-P-C4' energy: -144.763 flat angles P-C4'-P energy: -74.282 tors. eta vs tors. theta energy: -156.361 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1850.925184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.925184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.402786 (E_RNA) where: Base-Base interactions energy: -1306.174 where: short stacking energy: -525.257 Base-Backbone interact. energy: -0.610 local terms energy: -556.618674 where: bonds (distance) C4'-P energy: -114.755 bonds (distance) P-C4' energy: -121.371 flat angles C4'-P-C4' energy: -119.333 flat angles P-C4'-P energy: -79.188 tors. eta vs tors. theta energy: -121.972 Dist. restrs. and SS energy: 12.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2715.911603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.911603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.098744 (E_RNA) where: Base-Base interactions energy: -1888.141 where: short stacking energy: -791.499 Base-Backbone interact. energy: -4.304 local terms energy: -827.654261 where: bonds (distance) C4'-P energy: -150.163 bonds (distance) P-C4' energy: -164.830 flat angles C4'-P-C4' energy: -167.121 flat angles P-C4'-P energy: -117.428 tors. eta vs tors. theta energy: -228.114 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2692.888155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.888155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.354849 (E_RNA) where: Base-Base interactions energy: -1857.792 where: short stacking energy: -813.681 Base-Backbone interact. energy: -5.058 local terms energy: -838.504685 where: bonds (distance) C4'-P energy: -155.709 bonds (distance) P-C4' energy: -144.319 flat angles C4'-P-C4' energy: -182.925 flat angles P-C4'-P energy: -111.311 tors. eta vs tors. theta energy: -244.239 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2568.880263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.880263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.648654 (E_RNA) where: Base-Base interactions energy: -1779.964 where: short stacking energy: -753.318 Base-Backbone interact. energy: -2.056 local terms energy: -788.628206 where: bonds (distance) C4'-P energy: -153.261 bonds (distance) P-C4' energy: -149.829 flat angles C4'-P-C4' energy: -162.631 flat angles P-C4'-P energy: -105.246 tors. eta vs tors. theta energy: -217.661 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2488.932900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.932900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.878408 (E_RNA) where: Base-Base interactions energy: -1735.293 where: short stacking energy: -738.611 Base-Backbone interact. energy: -3.227 local terms energy: -753.358383 where: bonds (distance) C4'-P energy: -131.184 bonds (distance) P-C4' energy: -145.199 flat angles C4'-P-C4' energy: -154.525 flat angles P-C4'-P energy: -102.686 tors. eta vs tors. theta energy: -219.764 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2373.055420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.055420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.863820 (E_RNA) where: Base-Base interactions energy: -1630.906 where: short stacking energy: -724.305 Base-Backbone interact. energy: -1.259 local terms energy: -743.698280 where: bonds (distance) C4'-P energy: -135.442 bonds (distance) P-C4' energy: -127.927 flat angles C4'-P-C4' energy: -168.902 flat angles P-C4'-P energy: -95.083 tors. eta vs tors. theta energy: -216.344 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2250.408263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.408263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.208863 (E_RNA) where: Base-Base interactions energy: -1575.232 where: short stacking energy: -641.788 Base-Backbone interact. energy: -4.180 local terms energy: -674.797050 where: bonds (distance) C4'-P energy: -124.465 bonds (distance) P-C4' energy: -148.976 flat angles C4'-P-C4' energy: -145.805 flat angles P-C4'-P energy: -80.448 tors. eta vs tors. theta energy: -175.103 Dist. restrs. and SS energy: 3.801 (S_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: 103 Temperature: 1.200000 Total energy: -2256.431824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.431824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.490848 (E_RNA) where: Base-Base interactions energy: -1568.360 where: short stacking energy: -638.266 Base-Backbone interact. energy: 0.088 local terms energy: -690.218216 where: bonds (distance) C4'-P energy: -128.807 bonds (distance) P-C4' energy: -126.810 flat angles C4'-P-C4' energy: -155.272 flat angles P-C4'-P energy: -95.522 tors. eta vs tors. theta energy: -183.807 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2086.087575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.087575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.685727 (E_RNA) where: Base-Base interactions energy: -1441.424 where: short stacking energy: -567.676 Base-Backbone interact. energy: -5.222 local terms energy: -645.039742 where: bonds (distance) C4'-P energy: -122.903 bonds (distance) P-C4' energy: -132.469 flat angles C4'-P-C4' energy: -141.418 flat angles P-C4'-P energy: -88.624 tors. eta vs tors. theta energy: -159.626 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2052.327419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.327419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.425540 (E_RNA) where: Base-Base interactions energy: -1469.120 where: short stacking energy: -589.146 Base-Backbone interact. energy: -0.844 local terms energy: -588.461872 where: bonds (distance) C4'-P energy: -94.640 bonds (distance) P-C4' energy: -111.742 flat angles C4'-P-C4' energy: -153.689 flat angles P-C4'-P energy: -85.086 tors. eta vs tors. theta energy: -143.304 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1845.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.738412 (E_RNA) where: Base-Base interactions energy: -1301.229 where: short stacking energy: -487.633 Base-Backbone interact. energy: -1.345 local terms energy: -550.164808 where: bonds (distance) C4'-P energy: -117.870 bonds (distance) P-C4' energy: -109.415 flat angles C4'-P-C4' energy: -123.859 flat angles P-C4'-P energy: -85.614 tors. eta vs tors. theta energy: -113.407 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2693.907602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.907602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.962092 (E_RNA) where: Base-Base interactions energy: -1853.121 where: short stacking energy: -781.343 Base-Backbone interact. energy: -2.427 local terms energy: -842.413323 where: bonds (distance) C4'-P energy: -157.070 bonds (distance) P-C4' energy: -154.526 flat angles C4'-P-C4' energy: -177.224 flat angles P-C4'-P energy: -122.956 tors. eta vs tors. theta energy: -230.639 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2644.556687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.556687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.524684 (E_RNA) where: Base-Base interactions energy: -1857.139 where: short stacking energy: -782.837 Base-Backbone interact. energy: -2.338 local terms energy: -793.047928 where: bonds (distance) C4'-P energy: -141.923 bonds (distance) P-C4' energy: -150.596 flat angles C4'-P-C4' energy: -162.781 flat angles P-C4'-P energy: -103.418 tors. eta vs tors. theta energy: -234.331 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2546.493735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.493735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.439358 (E_RNA) where: Base-Base interactions energy: -1779.328 where: short stacking energy: -741.403 Base-Backbone interact. energy: 0.830 local terms energy: -770.940590 where: bonds (distance) C4'-P energy: -130.036 bonds (distance) P-C4' energy: -148.398 flat angles C4'-P-C4' energy: -174.779 flat angles P-C4'-P energy: -96.894 tors. eta vs tors. theta energy: -220.834 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2486.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.609982 (E_RNA) where: Base-Base interactions energy: -1711.339 where: short stacking energy: -748.933 Base-Backbone interact. energy: -2.105 local terms energy: -776.165809 where: bonds (distance) C4'-P energy: -135.390 bonds (distance) P-C4' energy: -134.824 flat angles C4'-P-C4' energy: -169.020 flat angles P-C4'-P energy: -115.994 tors. eta vs tors. theta energy: -220.938 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2393.125216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.125216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.359460 (E_RNA) where: Base-Base interactions energy: -1652.495 where: short stacking energy: -675.901 Base-Backbone interact. energy: -1.607 local terms energy: -743.256953 where: bonds (distance) C4'-P energy: -131.201 bonds (distance) P-C4' energy: -155.606 flat angles C4'-P-C4' energy: -164.364 flat angles P-C4'-P energy: -109.488 tors. eta vs tors. theta energy: -182.598 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2235.310640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.310640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.947003 (E_RNA) where: Base-Base interactions energy: -1518.065 where: short stacking energy: -615.083 Base-Backbone interact. energy: -2.056 local terms energy: -717.826192 where: bonds (distance) C4'-P energy: -149.181 bonds (distance) P-C4' energy: -136.808 flat angles C4'-P-C4' energy: -135.137 flat angles P-C4'-P energy: -114.039 tors. eta vs tors. theta energy: -182.660 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2209.879079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.879079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.845596 (E_RNA) where: Base-Base interactions energy: -1538.903 where: short stacking energy: -620.189 Base-Backbone interact. energy: -0.436 local terms energy: -674.506665 where: bonds (distance) C4'-P energy: -119.137 bonds (distance) P-C4' energy: -128.569 flat angles C4'-P-C4' energy: -158.463 flat angles P-C4'-P energy: -92.543 tors. eta vs tors. theta energy: -175.794 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2132.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.556314 (E_RNA) where: Base-Base interactions energy: -1505.576 where: short stacking energy: -601.440 Base-Backbone interact. energy: -2.315 local terms energy: -628.665941 where: bonds (distance) C4'-P energy: -111.597 bonds (distance) P-C4' energy: -117.668 flat angles C4'-P-C4' energy: -139.995 flat angles P-C4'-P energy: -87.954 tors. eta vs tors. theta energy: -171.452 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2031.281165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.281165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.611506 (E_RNA) where: Base-Base interactions energy: -1399.412 where: short stacking energy: -568.539 Base-Backbone interact. energy: -2.580 local terms energy: -634.619794 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -137.672 flat angles C4'-P-C4' energy: -135.490 flat angles P-C4'-P energy: -93.711 tors. eta vs tors. theta energy: -154.469 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1881.723061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.723061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.756719 (E_RNA) where: Base-Base interactions energy: -1311.628 where: short stacking energy: -513.204 Base-Backbone interact. energy: 3.930 local terms energy: -581.058739 where: bonds (distance) C4'-P energy: -126.073 bonds (distance) P-C4' energy: -125.104 flat angles C4'-P-C4' energy: -119.161 flat angles P-C4'-P energy: -88.170 tors. eta vs tors. theta energy: -122.550 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2691.569653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.569653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.635465 (E_RNA) where: Base-Base interactions energy: -1844.103 where: short stacking energy: -798.973 Base-Backbone interact. energy: -3.202 local terms energy: -851.330646 where: bonds (distance) C4'-P energy: -151.835 bonds (distance) P-C4' energy: -154.079 flat angles C4'-P-C4' energy: -179.644 flat angles P-C4'-P energy: -124.604 tors. eta vs tors. theta energy: -241.169 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2646.542319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.542319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.292321 (E_RNA) where: Base-Base interactions energy: -1824.422 where: short stacking energy: -767.148 Base-Backbone interact. energy: -4.288 local terms energy: -827.583240 where: bonds (distance) C4'-P energy: -159.878 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -164.315 flat angles P-C4'-P energy: -127.136 tors. eta vs tors. theta energy: -240.059 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2522.138132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.138132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.357000 (E_RNA) where: Base-Base interactions energy: -1711.658 where: short stacking energy: -741.582 Base-Backbone interact. energy: -1.168 local terms energy: -813.530936 where: bonds (distance) C4'-P energy: -150.439 bonds (distance) P-C4' energy: -140.863 flat angles C4'-P-C4' energy: -169.483 flat angles P-C4'-P energy: -122.837 tors. eta vs tors. theta energy: -229.908 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2448.994476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.615889 (E_RNA) where: Base-Base interactions energy: -1709.350 where: short stacking energy: -731.844 Base-Backbone interact. energy: 2.133 local terms energy: -744.398238 where: bonds (distance) C4'-P energy: -123.341 bonds (distance) P-C4' energy: -121.865 flat angles C4'-P-C4' energy: -170.307 flat angles P-C4'-P energy: -122.355 tors. eta vs tors. theta energy: -206.531 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2371.066374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.066374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.789770 (E_RNA) where: Base-Base interactions energy: -1637.726 where: short stacking energy: -711.583 Base-Backbone interact. energy: -3.203 local terms energy: -731.860791 where: bonds (distance) C4'-P energy: -142.796 bonds (distance) P-C4' energy: -124.538 flat angles C4'-P-C4' energy: -150.041 flat angles P-C4'-P energy: -101.130 tors. eta vs tors. theta energy: -213.356 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2295.934117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.934117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.641588 (E_RNA) where: Base-Base interactions energy: -1609.701 where: short stacking energy: -683.608 Base-Backbone interact. energy: 0.315 local terms energy: -689.256183 where: bonds (distance) C4'-P energy: -122.969 bonds (distance) P-C4' energy: -116.926 flat angles C4'-P-C4' energy: -154.670 flat angles P-C4'-P energy: -96.863 tors. eta vs tors. theta energy: -197.828 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2190.109200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.109200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.845817 (E_RNA) where: Base-Base interactions energy: -1526.806 where: short stacking energy: -612.655 Base-Backbone interact. energy: 6.701 local terms energy: -674.740968 where: bonds (distance) C4'-P energy: -159.115 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -126.372 flat angles P-C4'-P energy: -102.979 tors. eta vs tors. theta energy: -162.012 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2090.514789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.514789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.840042 (E_RNA) where: Base-Base interactions energy: -1434.147 where: short stacking energy: -580.593 Base-Backbone interact. energy: -4.087 local terms energy: -660.606690 where: bonds (distance) C4'-P energy: -114.024 bonds (distance) P-C4' energy: -135.415 flat angles C4'-P-C4' energy: -147.185 flat angles P-C4'-P energy: -92.966 tors. eta vs tors. theta energy: -171.017 Dist. restrs. and SS energy: 8.325 (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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2027.480109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.480109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.761255 (E_RNA) where: Base-Base interactions energy: -1395.682 where: short stacking energy: -563.831 Base-Backbone interact. energy: 4.055 local terms energy: -642.135082 where: bonds (distance) C4'-P energy: -128.861 bonds (distance) P-C4' energy: -132.141 flat angles C4'-P-C4' energy: -135.880 flat angles P-C4'-P energy: -78.595 tors. eta vs tors. theta energy: -166.658 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1813.297272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.297272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.945576 (E_RNA) where: Base-Base interactions energy: -1287.640 where: short stacking energy: -508.098 Base-Backbone interact. energy: 0.910 local terms energy: -540.215573 where: bonds (distance) C4'-P energy: -105.280 bonds (distance) P-C4' energy: -113.106 flat angles C4'-P-C4' energy: -113.540 flat angles P-C4'-P energy: -79.792 tors. eta vs tors. theta energy: -128.497 Dist. restrs. and SS energy: 13.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2706.314790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.314790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.547079 (E_RNA) where: Base-Base interactions energy: -1873.570 where: short stacking energy: -790.520 Base-Backbone interact. energy: -3.088 local terms energy: -834.889277 where: bonds (distance) C4'-P energy: -153.873 bonds (distance) P-C4' energy: -155.065 flat angles C4'-P-C4' energy: -166.131 flat angles P-C4'-P energy: -118.159 tors. eta vs tors. theta energy: -241.662 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2633.784407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.784407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.814940 (E_RNA) where: Base-Base interactions energy: -1843.602 where: short stacking energy: -772.504 Base-Backbone interact. energy: 0.049 local terms energy: -800.261373 where: bonds (distance) C4'-P energy: -127.376 bonds (distance) P-C4' energy: -145.594 flat angles C4'-P-C4' energy: -168.772 flat angles P-C4'-P energy: -125.605 tors. eta vs tors. theta energy: -232.915 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2535.818564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.818564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.782582 (E_RNA) where: Base-Base interactions energy: -1741.470 where: short stacking energy: -757.684 Base-Backbone interact. energy: -4.297 local terms energy: -795.016316 where: bonds (distance) C4'-P energy: -141.366 bonds (distance) P-C4' energy: -145.905 flat angles C4'-P-C4' energy: -171.502 flat angles P-C4'-P energy: -118.355 tors. eta vs tors. theta energy: -217.888 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2455.976156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.976156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.773437 (E_RNA) where: Base-Base interactions energy: -1689.220 where: short stacking energy: -718.987 Base-Backbone interact. energy: 2.819 local terms energy: -773.371946 where: bonds (distance) C4'-P energy: -129.740 bonds (distance) P-C4' energy: -128.269 flat angles C4'-P-C4' energy: -174.068 flat angles P-C4'-P energy: -115.832 tors. eta vs tors. theta energy: -225.463 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2412.764916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.764916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.629475 (E_RNA) where: Base-Base interactions energy: -1657.733 where: short stacking energy: -701.530 Base-Backbone interact. energy: -0.175 local terms energy: -759.721153 where: bonds (distance) C4'-P energy: -128.794 bonds (distance) P-C4' energy: -147.609 flat angles C4'-P-C4' energy: -156.366 flat angles P-C4'-P energy: -103.578 tors. eta vs tors. theta energy: -223.373 Dist. restrs. and SS energy: 4.865 (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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2355.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.074265 (E_RNA) where: Base-Base interactions energy: -1649.801 where: short stacking energy: -687.400 Base-Backbone interact. energy: -2.670 local terms energy: -709.603342 where: bonds (distance) C4'-P energy: -119.458 bonds (distance) P-C4' energy: -156.151 flat angles C4'-P-C4' energy: -150.661 flat angles P-C4'-P energy: -98.366 tors. eta vs tors. theta energy: -184.968 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2180.539340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.539340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.567684 (E_RNA) where: Base-Base interactions energy: -1548.048 where: short stacking energy: -628.630 Base-Backbone interact. energy: -2.252 local terms energy: -633.267690 where: bonds (distance) C4'-P energy: -120.810 bonds (distance) P-C4' energy: -116.771 flat angles C4'-P-C4' energy: -144.800 flat angles P-C4'-P energy: -79.708 tors. eta vs tors. theta energy: -171.179 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2085.360838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.360838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.129783 (E_RNA) where: Base-Base interactions energy: -1456.838 where: short stacking energy: -580.840 Base-Backbone interact. energy: 0.630 local terms energy: -636.921708 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -139.338 flat angles C4'-P-C4' energy: -131.501 flat angles P-C4'-P energy: -97.302 tors. eta vs tors. theta energy: -155.115 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2038.610793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.610793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.864310 (E_RNA) where: Base-Base interactions energy: -1443.247 where: short stacking energy: -574.903 Base-Backbone interact. energy: 2.293 local terms energy: -605.910285 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -128.675 flat angles C4'-P-C4' energy: -132.388 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: -165.267 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1907.975677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.975677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.690444 (E_RNA) where: Base-Base interactions energy: -1365.465 where: short stacking energy: -547.358 Base-Backbone interact. energy: -3.971 local terms energy: -548.253848 where: bonds (distance) C4'-P energy: -108.097 bonds (distance) P-C4' energy: -107.067 flat angles C4'-P-C4' energy: -120.588 flat angles P-C4'-P energy: -95.559 tors. eta vs tors. theta energy: -116.943 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2689.738601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.738601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.130391 (E_RNA) where: Base-Base interactions energy: -1875.356 where: short stacking energy: -796.999 Base-Backbone interact. energy: -4.857 local terms energy: -813.917440 where: bonds (distance) C4'-P energy: -144.814 bonds (distance) P-C4' energy: -145.427 flat angles C4'-P-C4' energy: -173.762 flat angles P-C4'-P energy: -113.486 tors. eta vs tors. theta energy: -236.429 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2609.930157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.930157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.906756 (E_RNA) where: Base-Base interactions energy: -1813.239 where: short stacking energy: -762.978 Base-Backbone interact. energy: -2.893 local terms energy: -802.774638 where: bonds (distance) C4'-P energy: -142.982 bonds (distance) P-C4' energy: -145.544 flat angles C4'-P-C4' energy: -173.017 flat angles P-C4'-P energy: -116.942 tors. eta vs tors. theta energy: -224.289 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2532.205803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.205803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.029013 (E_RNA) where: Base-Base interactions energy: -1753.367 where: short stacking energy: -760.265 Base-Backbone interact. energy: -2.415 local terms energy: -781.247146 where: bonds (distance) C4'-P energy: -148.404 bonds (distance) P-C4' energy: -142.594 flat angles C4'-P-C4' energy: -158.547 flat angles P-C4'-P energy: -111.065 tors. eta vs tors. theta energy: -220.637 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2447.272383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.272383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.493293 (E_RNA) where: Base-Base interactions energy: -1680.747 where: short stacking energy: -691.273 Base-Backbone interact. energy: -3.255 local terms energy: -766.490560 where: bonds (distance) C4'-P energy: -149.610 bonds (distance) P-C4' energy: -139.771 flat angles C4'-P-C4' energy: -156.818 flat angles P-C4'-P energy: -127.284 tors. eta vs tors. theta energy: -193.007 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: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2384.460301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.460301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.317521 (E_RNA) where: Base-Base interactions energy: -1647.482 where: short stacking energy: -694.174 Base-Backbone interact. energy: -1.061 local terms energy: -739.773954 where: bonds (distance) C4'-P energy: -122.668 bonds (distance) P-C4' energy: -144.243 flat angles C4'-P-C4' energy: -146.015 flat angles P-C4'-P energy: -116.532 tors. eta vs tors. theta energy: -210.316 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2324.898442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.898442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.161122 (E_RNA) where: Base-Base interactions energy: -1617.026 where: short stacking energy: -664.794 Base-Backbone interact. energy: 1.796 local terms energy: -711.931059 where: bonds (distance) C4'-P energy: -142.550 bonds (distance) P-C4' energy: -124.637 flat angles C4'-P-C4' energy: -154.513 flat angles P-C4'-P energy: -93.749 tors. eta vs tors. theta energy: -196.481 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2194.298885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.298885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.223637 (E_RNA) where: Base-Base interactions energy: -1503.387 where: short stacking energy: -619.588 Base-Backbone interact. energy: -4.388 local terms energy: -690.448883 where: bonds (distance) C4'-P energy: -135.030 bonds (distance) P-C4' energy: -135.234 flat angles C4'-P-C4' energy: -152.084 flat angles P-C4'-P energy: -92.703 tors. eta vs tors. theta energy: -175.398 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2069.619328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.619328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.441290 (E_RNA) where: Base-Base interactions energy: -1480.005 where: short stacking energy: -599.014 Base-Backbone interact. energy: 3.940 local terms energy: -601.376161 where: bonds (distance) C4'-P energy: -115.262 bonds (distance) P-C4' energy: -97.210 flat angles C4'-P-C4' energy: -128.169 flat angles P-C4'-P energy: -83.218 tors. eta vs tors. theta energy: -177.517 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2023.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.386863 (E_RNA) where: Base-Base interactions energy: -1434.109 where: short stacking energy: -579.844 Base-Backbone interact. energy: -1.471 local terms energy: -600.806143 where: bonds (distance) C4'-P energy: -103.276 bonds (distance) P-C4' energy: -120.798 flat angles C4'-P-C4' energy: -131.648 flat angles P-C4'-P energy: -89.934 tors. eta vs tors. theta energy: -155.150 Dist. restrs. and SS energy: 12.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1887.489979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.489979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.340316 (E_RNA) where: Base-Base interactions energy: -1332.202 where: short stacking energy: -491.543 Base-Backbone interact. energy: 3.774 local terms energy: -572.913134 where: bonds (distance) C4'-P energy: -110.828 bonds (distance) P-C4' energy: -130.597 flat angles C4'-P-C4' energy: -140.952 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -119.243 Dist. restrs. and SS energy: 13.850 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2737.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.065933 (E_RNA) where: Base-Base interactions energy: -1887.042 where: short stacking energy: -795.851 Base-Backbone interact. energy: -4.079 local terms energy: -850.944734 where: bonds (distance) C4'-P energy: -154.892 bonds (distance) P-C4' energy: -165.696 flat angles C4'-P-C4' energy: -172.593 flat angles P-C4'-P energy: -123.204 tors. eta vs tors. theta energy: -234.561 Dist. restrs. and SS energy: 4.460 (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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2662.955616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.627261 (E_RNA) where: Base-Base interactions energy: -1840.444 where: short stacking energy: -795.494 Base-Backbone interact. energy: -3.834 local terms energy: -826.348621 where: bonds (distance) C4'-P energy: -144.057 bonds (distance) P-C4' energy: -151.018 flat angles C4'-P-C4' energy: -175.117 flat angles P-C4'-P energy: -120.177 tors. eta vs tors. theta energy: -235.979 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2540.948401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.948401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.281371 (E_RNA) where: Base-Base interactions energy: -1739.562 where: short stacking energy: -753.713 Base-Backbone interact. energy: -3.655 local terms energy: -800.064861 where: bonds (distance) C4'-P energy: -149.291 bonds (distance) P-C4' energy: -146.170 flat angles C4'-P-C4' energy: -158.166 flat angles P-C4'-P energy: -109.301 tors. eta vs tors. theta energy: -237.136 Dist. restrs. and SS energy: 2.333 (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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2461.638711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.638711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.439606 (E_RNA) where: Base-Base interactions energy: -1702.647 where: short stacking energy: -743.439 Base-Backbone interact. energy: -2.931 local terms energy: -760.861136 where: bonds (distance) C4'-P energy: -137.698 bonds (distance) P-C4' energy: -134.794 flat angles C4'-P-C4' energy: -157.471 flat angles P-C4'-P energy: -109.958 tors. eta vs tors. theta energy: -220.940 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2362.616422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.616422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.444969 (E_RNA) where: Base-Base interactions energy: -1613.682 where: short stacking energy: -700.402 Base-Backbone interact. energy: -1.435 local terms energy: -752.328086 where: bonds (distance) C4'-P energy: -145.882 bonds (distance) P-C4' energy: -130.243 flat angles C4'-P-C4' energy: -167.673 flat angles P-C4'-P energy: -107.607 tors. eta vs tors. theta energy: -200.923 Dist. restrs. and SS energy: 4.829 (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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2349.198790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.198790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.695992 (E_RNA) where: Base-Base interactions energy: -1639.757 where: short stacking energy: -695.986 Base-Backbone interact. energy: 5.318 local terms energy: -719.256578 where: bonds (distance) C4'-P energy: -133.530 bonds (distance) P-C4' energy: -119.133 flat angles C4'-P-C4' energy: -159.040 flat angles P-C4'-P energy: -98.518 tors. eta vs tors. theta energy: -209.035 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2212.962560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.962560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.487740 (E_RNA) where: Base-Base interactions energy: -1529.651 where: short stacking energy: -608.812 Base-Backbone interact. energy: -1.805 local terms energy: -685.031557 where: bonds (distance) C4'-P energy: -136.117 bonds (distance) P-C4' energy: -132.587 flat angles C4'-P-C4' energy: -147.155 flat angles P-C4'-P energy: -87.610 tors. eta vs tors. theta energy: -181.563 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2123.138681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.409281 (E_RNA) where: Base-Base interactions energy: -1468.439 where: short stacking energy: -609.631 Base-Backbone interact. energy: -2.545 local terms energy: -658.424983 where: bonds (distance) C4'-P energy: -135.974 bonds (distance) P-C4' energy: -124.896 flat angles C4'-P-C4' energy: -149.513 flat angles P-C4'-P energy: -84.604 tors. eta vs tors. theta energy: -163.438 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2041.242665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.242665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.403432 (E_RNA) where: Base-Base interactions energy: -1435.986 where: short stacking energy: -578.304 Base-Backbone interact. energy: 2.311 local terms energy: -619.728517 where: bonds (distance) C4'-P energy: -130.612 bonds (distance) P-C4' energy: -112.016 flat angles C4'-P-C4' energy: -150.279 flat angles P-C4'-P energy: -64.561 tors. eta vs tors. theta energy: -162.261 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1796.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.556949 (E_RNA) where: Base-Base interactions energy: -1290.208 where: short stacking energy: -494.787 Base-Backbone interact. energy: 0.375 local terms energy: -517.723134 where: bonds (distance) C4'-P energy: -98.377 bonds (distance) P-C4' energy: -113.253 flat angles C4'-P-C4' energy: -103.595 flat angles P-C4'-P energy: -86.851 tors. eta vs tors. theta energy: -115.647 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2692.132335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.431374 (E_RNA) where: Base-Base interactions energy: -1858.899 where: short stacking energy: -768.573 Base-Backbone interact. energy: -2.302 local terms energy: -834.230920 where: bonds (distance) C4'-P energy: -152.392 bonds (distance) P-C4' energy: -142.955 flat angles C4'-P-C4' energy: -181.568 flat angles P-C4'-P energy: -115.249 tors. eta vs tors. theta energy: -242.066 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2673.019903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.019903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.342686 (E_RNA) where: Base-Base interactions energy: -1843.602 where: short stacking energy: -777.150 Base-Backbone interact. energy: -6.989 local terms energy: -829.751401 where: bonds (distance) C4'-P energy: -133.623 bonds (distance) P-C4' energy: -158.698 flat angles C4'-P-C4' energy: -180.362 flat angles P-C4'-P energy: -126.188 tors. eta vs tors. theta energy: -230.881 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2550.038622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.038622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.980081 (E_RNA) where: Base-Base interactions energy: -1721.622 where: short stacking energy: -756.398 Base-Backbone interact. energy: -1.327 local terms energy: -830.030897 where: bonds (distance) C4'-P energy: -157.529 bonds (distance) P-C4' energy: -141.692 flat angles C4'-P-C4' energy: -185.125 flat angles P-C4'-P energy: -107.035 tors. eta vs tors. theta energy: -238.649 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2484.613154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.613154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.508708 (E_RNA) where: Base-Base interactions energy: -1699.267 where: short stacking energy: -724.336 Base-Backbone interact. energy: -3.213 local terms energy: -785.028797 where: bonds (distance) C4'-P energy: -131.352 bonds (distance) P-C4' energy: -149.938 flat angles C4'-P-C4' energy: -165.655 flat angles P-C4'-P energy: -116.659 tors. eta vs tors. theta energy: -221.425 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2391.136262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.136262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.349452 (E_RNA) where: Base-Base interactions energy: -1656.592 where: short stacking energy: -706.196 Base-Backbone interact. energy: -1.717 local terms energy: -738.040740 where: bonds (distance) C4'-P energy: -135.821 bonds (distance) P-C4' energy: -140.264 flat angles C4'-P-C4' energy: -155.092 flat angles P-C4'-P energy: -103.412 tors. eta vs tors. theta energy: -203.451 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2287.244929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.244929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.779652 (E_RNA) where: Base-Base interactions energy: -1614.193 where: short stacking energy: -678.677 Base-Backbone interact. energy: 1.680 local terms energy: -680.266678 where: bonds (distance) C4'-P energy: -127.642 bonds (distance) P-C4' energy: -130.193 flat angles C4'-P-C4' energy: -142.334 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -187.228 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2232.371822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.371822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.645951 (E_RNA) where: Base-Base interactions energy: -1599.082 where: short stacking energy: -614.655 Base-Backbone interact. energy: 2.141 local terms energy: -639.704421 where: bonds (distance) C4'-P energy: -115.762 bonds (distance) P-C4' energy: -126.927 flat angles C4'-P-C4' energy: -138.867 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -178.052 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2085.217444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.217444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.624718 (E_RNA) where: Base-Base interactions energy: -1426.466 where: short stacking energy: -582.089 Base-Backbone interact. energy: -0.566 local terms energy: -665.593023 where: bonds (distance) C4'-P energy: -142.551 bonds (distance) P-C4' energy: -146.035 flat angles C4'-P-C4' energy: -139.406 flat angles P-C4'-P energy: -77.384 tors. eta vs tors. theta energy: -160.218 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2008.131352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.131352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.132648 (E_RNA) where: Base-Base interactions energy: -1363.763 where: short stacking energy: -535.187 Base-Backbone interact. energy: 0.730 local terms energy: -652.099732 where: bonds (distance) C4'-P energy: -130.518 bonds (distance) P-C4' energy: -148.956 flat angles C4'-P-C4' energy: -145.715 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -149.147 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1825.842388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.842388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.629520 (E_RNA) where: Base-Base interactions energy: -1278.108 where: short stacking energy: -514.357 Base-Backbone interact. energy: -0.692 local terms energy: -557.829238 where: bonds (distance) C4'-P energy: -105.023 bonds (distance) P-C4' energy: -102.554 flat angles C4'-P-C4' energy: -123.912 flat angles P-C4'-P energy: -78.064 tors. eta vs tors. theta energy: -148.276 Dist. restrs. and SS energy: 10.787 (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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2695.973487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.973487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.879658 (E_RNA) where: Base-Base interactions energy: -1891.417 where: short stacking energy: -804.215 Base-Backbone interact. energy: -1.154 local terms energy: -808.307997 where: bonds (distance) C4'-P energy: -144.105 bonds (distance) P-C4' energy: -144.580 flat angles C4'-P-C4' energy: -169.339 flat angles P-C4'-P energy: -116.030 tors. eta vs tors. theta energy: -234.255 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: 110 Temperature: 0.950000 Total energy: -2634.389977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.389977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.275678 (E_RNA) where: Base-Base interactions energy: -1850.151 where: short stacking energy: -792.448 Base-Backbone interact. energy: -4.554 local terms energy: -789.570957 where: bonds (distance) C4'-P energy: -147.054 bonds (distance) P-C4' energy: -141.675 flat angles C4'-P-C4' energy: -163.069 flat angles P-C4'-P energy: -109.961 tors. eta vs tors. theta energy: -227.811 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2562.106480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.106480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.488137 (E_RNA) where: Base-Base interactions energy: -1764.143 where: short stacking energy: -766.006 Base-Backbone interact. energy: -3.944 local terms energy: -796.400571 where: bonds (distance) C4'-P energy: -142.579 bonds (distance) P-C4' energy: -162.528 flat angles C4'-P-C4' energy: -154.696 flat angles P-C4'-P energy: -104.853 tors. eta vs tors. theta energy: -231.745 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2445.727626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.727626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.182259 (E_RNA) where: Base-Base interactions energy: -1682.419 where: short stacking energy: -731.773 Base-Backbone interact. energy: -3.770 local terms energy: -762.993025 where: bonds (distance) C4'-P energy: -144.628 bonds (distance) P-C4' energy: -126.033 flat angles C4'-P-C4' energy: -156.288 flat angles P-C4'-P energy: -116.868 tors. eta vs tors. theta energy: -219.176 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2395.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.102830 (E_RNA) where: Base-Base interactions energy: -1655.816 where: short stacking energy: -703.049 Base-Backbone interact. energy: -2.807 local terms energy: -739.479845 where: bonds (distance) C4'-P energy: -134.879 bonds (distance) P-C4' energy: -140.089 flat angles C4'-P-C4' energy: -159.215 flat angles P-C4'-P energy: -90.973 tors. eta vs tors. theta energy: -214.324 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2286.040063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.040063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.871589 (E_RNA) where: Base-Base interactions energy: -1568.749 where: short stacking energy: -687.600 Base-Backbone interact. energy: -2.398 local terms energy: -718.724571 where: bonds (distance) C4'-P energy: -131.770 bonds (distance) P-C4' energy: -121.900 flat angles C4'-P-C4' energy: -161.009 flat angles P-C4'-P energy: -108.194 tors. eta vs tors. theta energy: -195.851 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2206.240603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.240603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.381818 (E_RNA) where: Base-Base interactions energy: -1553.845 where: short stacking energy: -647.335 Base-Backbone interact. energy: -3.334 local terms energy: -656.202785 where: bonds (distance) C4'-P energy: -108.622 bonds (distance) P-C4' energy: -120.396 flat angles C4'-P-C4' energy: -149.856 flat angles P-C4'-P energy: -87.436 tors. eta vs tors. theta energy: -189.893 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2086.638922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.638922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.626297 (E_RNA) where: Base-Base interactions energy: -1459.081 where: short stacking energy: -627.964 Base-Backbone interact. energy: -1.574 local terms energy: -638.970769 where: bonds (distance) C4'-P energy: -100.522 bonds (distance) P-C4' energy: -128.229 flat angles C4'-P-C4' energy: -150.437 flat angles P-C4'-P energy: -85.917 tors. eta vs tors. theta energy: -173.866 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1990.151809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.151809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.589135 (E_RNA) where: Base-Base interactions energy: -1381.178 where: short stacking energy: -552.804 Base-Backbone interact. energy: -0.391 local terms energy: -617.019964 where: bonds (distance) C4'-P energy: -116.445 bonds (distance) P-C4' energy: -131.561 flat angles C4'-P-C4' energy: -126.699 flat angles P-C4'-P energy: -98.818 tors. eta vs tors. theta energy: -143.498 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1824.576017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.576017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.808564 (E_RNA) where: Base-Base interactions energy: -1298.914 where: short stacking energy: -506.941 Base-Backbone interact. energy: 2.811 local terms energy: -542.706076 where: bonds (distance) C4'-P energy: -107.259 bonds (distance) P-C4' energy: -122.185 flat angles C4'-P-C4' energy: -109.606 flat angles P-C4'-P energy: -84.691 tors. eta vs tors. theta energy: -118.965 Dist. restrs. and SS energy: 14.233 (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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2722.568754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.568754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.794229 (E_RNA) where: Base-Base interactions energy: -1899.950 where: short stacking energy: -808.430 Base-Backbone interact. energy: -6.362 local terms energy: -820.481927 where: bonds (distance) C4'-P energy: -141.425 bonds (distance) P-C4' energy: -142.448 flat angles C4'-P-C4' energy: -179.255 flat angles P-C4'-P energy: -119.980 tors. eta vs tors. theta energy: -237.375 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2604.452377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.452377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.076672 (E_RNA) where: Base-Base interactions energy: -1787.561 where: short stacking energy: -738.459 Base-Backbone interact. energy: -5.209 local terms energy: -818.306598 where: bonds (distance) C4'-P energy: -148.812 bonds (distance) P-C4' energy: -156.940 flat angles C4'-P-C4' energy: -174.522 flat angles P-C4'-P energy: -129.515 tors. eta vs tors. theta energy: -208.518 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2531.506066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.506066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.775737 (E_RNA) where: Base-Base interactions energy: -1756.829 where: short stacking energy: -772.701 Base-Backbone interact. energy: -1.274 local terms energy: -778.673312 where: bonds (distance) C4'-P energy: -123.492 bonds (distance) P-C4' energy: -150.197 flat angles C4'-P-C4' energy: -163.584 flat angles P-C4'-P energy: -103.637 tors. eta vs tors. theta energy: -237.764 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2483.920427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.920427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.051234 (E_RNA) where: Base-Base interactions energy: -1721.375 where: short stacking energy: -747.566 Base-Backbone interact. energy: 0.502 local terms energy: -766.177895 where: bonds (distance) C4'-P energy: -143.891 bonds (distance) P-C4' energy: -132.398 flat angles C4'-P-C4' energy: -165.881 flat angles P-C4'-P energy: -96.865 tors. eta vs tors. theta energy: -227.143 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2454.064502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.064502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.164103 (E_RNA) where: Base-Base interactions energy: -1695.894 where: short stacking energy: -725.449 Base-Backbone interact. energy: -1.472 local terms energy: -760.798564 where: bonds (distance) C4'-P energy: -141.502 bonds (distance) P-C4' energy: -133.096 flat angles C4'-P-C4' energy: -171.793 flat angles P-C4'-P energy: -94.626 tors. eta vs tors. theta energy: -219.782 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2262.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.442408 (E_RNA) where: Base-Base interactions energy: -1584.946 where: short stacking energy: -657.549 Base-Backbone interact. energy: -3.606 local terms energy: -677.889860 where: bonds (distance) C4'-P energy: -134.241 bonds (distance) P-C4' energy: -124.370 flat angles C4'-P-C4' energy: -144.382 flat angles P-C4'-P energy: -92.497 tors. eta vs tors. theta energy: -182.400 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2265.008071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.008071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.125114 (E_RNA) where: Base-Base interactions energy: -1580.566 where: short stacking energy: -647.966 Base-Backbone interact. energy: -3.730 local terms energy: -693.829236 where: bonds (distance) C4'-P energy: -114.771 bonds (distance) P-C4' energy: -138.683 flat angles C4'-P-C4' energy: -153.980 flat angles P-C4'-P energy: -89.340 tors. eta vs tors. theta energy: -197.056 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2122.190195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.190195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.284562 (E_RNA) where: Base-Base interactions energy: -1483.375 where: short stacking energy: -628.511 Base-Backbone interact. energy: 2.108 local terms energy: -647.017116 where: bonds (distance) C4'-P energy: -112.597 bonds (distance) P-C4' energy: -138.641 flat angles C4'-P-C4' energy: -127.363 flat angles P-C4'-P energy: -86.316 tors. eta vs tors. theta energy: -182.100 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2038.955393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.955393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.490719 (E_RNA) where: Base-Base interactions energy: -1458.264 where: short stacking energy: -586.535 Base-Backbone interact. energy: 3.386 local terms energy: -589.612726 where: bonds (distance) C4'-P energy: -100.087 bonds (distance) P-C4' energy: -95.809 flat angles C4'-P-C4' energy: -151.205 flat angles P-C4'-P energy: -89.665 tors. eta vs tors. theta energy: -152.846 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1911.912623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.912623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.407853 (E_RNA) where: Base-Base interactions energy: -1345.087 where: short stacking energy: -540.719 Base-Backbone interact. energy: 2.725 local terms energy: -577.045017 where: bonds (distance) C4'-P energy: -85.517 bonds (distance) P-C4' energy: -126.749 flat angles C4'-P-C4' energy: -135.325 flat angles P-C4'-P energy: -76.976 tors. eta vs tors. theta energy: -152.478 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: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2720.862230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.862230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.591836 (E_RNA) where: Base-Base interactions energy: -1885.618 where: short stacking energy: -808.820 Base-Backbone interact. energy: -3.822 local terms energy: -835.151897 where: bonds (distance) C4'-P energy: -152.665 bonds (distance) P-C4' energy: -152.770 flat angles C4'-P-C4' energy: -176.080 flat angles P-C4'-P energy: -116.366 tors. eta vs tors. theta energy: -237.272 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2580.045358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.045358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.616575 (E_RNA) where: Base-Base interactions energy: -1801.852 where: short stacking energy: -762.632 Base-Backbone interact. energy: -4.795 local terms energy: -781.970187 where: bonds (distance) C4'-P energy: -143.279 bonds (distance) P-C4' energy: -144.563 flat angles C4'-P-C4' energy: -167.751 flat angles P-C4'-P energy: -110.919 tors. eta vs tors. theta energy: -215.458 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2544.180397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.180397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.715976 (E_RNA) where: Base-Base interactions energy: -1708.170 where: short stacking energy: -743.761 Base-Backbone interact. energy: -0.480 local terms energy: -842.066044 where: bonds (distance) C4'-P energy: -147.575 bonds (distance) P-C4' energy: -167.940 flat angles C4'-P-C4' energy: -176.895 flat angles P-C4'-P energy: -111.116 tors. eta vs tors. theta energy: -238.540 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2454.926591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.926591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.681459 (E_RNA) where: Base-Base interactions energy: -1700.334 where: short stacking energy: -712.012 Base-Backbone interact. energy: -3.010 local terms energy: -755.337851 where: bonds (distance) C4'-P energy: -140.849 bonds (distance) P-C4' energy: -136.370 flat angles C4'-P-C4' energy: -154.769 flat angles P-C4'-P energy: -103.063 tors. eta vs tors. theta energy: -220.286 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2433.350978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.350978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.894196 (E_RNA) where: Base-Base interactions energy: -1650.584 where: short stacking energy: -691.301 Base-Backbone interact. energy: -2.372 local terms energy: -785.938213 where: bonds (distance) C4'-P energy: -142.319 bonds (distance) P-C4' energy: -148.872 flat angles C4'-P-C4' energy: -169.562 flat angles P-C4'-P energy: -115.494 tors. eta vs tors. theta energy: -209.692 Dist. restrs. and SS energy: 5.543 (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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2270.726695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.726695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.865386 (E_RNA) where: Base-Base interactions energy: -1576.482 where: short stacking energy: -626.054 Base-Backbone interact. energy: -3.925 local terms energy: -692.458623 where: bonds (distance) C4'-P energy: -129.190 bonds (distance) P-C4' energy: -148.596 flat angles C4'-P-C4' energy: -151.740 flat angles P-C4'-P energy: -82.750 tors. eta vs tors. theta energy: -180.182 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2237.186671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.186671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.287393 (E_RNA) where: Base-Base interactions energy: -1560.647 where: short stacking energy: -644.162 Base-Backbone interact. energy: 1.463 local terms energy: -684.103343 where: bonds (distance) C4'-P energy: -115.492 bonds (distance) P-C4' energy: -137.765 flat angles C4'-P-C4' energy: -150.726 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -179.726 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2092.357573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.357573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.686868 (E_RNA) where: Base-Base interactions energy: -1468.115 where: short stacking energy: -587.794 Base-Backbone interact. energy: -1.251 local terms energy: -627.321321 where: bonds (distance) C4'-P energy: -114.708 bonds (distance) P-C4' energy: -128.377 flat angles C4'-P-C4' energy: -144.271 flat angles P-C4'-P energy: -75.307 tors. eta vs tors. theta energy: -164.659 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -2069.716063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.716063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.612004 (E_RNA) where: Base-Base interactions energy: -1467.729 where: short stacking energy: -582.516 Base-Backbone interact. energy: 1.298 local terms energy: -610.181633 where: bonds (distance) C4'-P energy: -110.967 bonds (distance) P-C4' energy: -122.311 flat angles C4'-P-C4' energy: -141.447 flat angles P-C4'-P energy: -83.032 tors. eta vs tors. theta energy: -152.423 Dist. restrs. and SS energy: 6.896 (S_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: 112 Temperature: 1.350000 Total energy: -1911.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.798170 (E_RNA) where: Base-Base interactions energy: -1348.493 where: short stacking energy: -513.425 Base-Backbone interact. energy: -4.044 local terms energy: -565.261664 where: bonds (distance) C4'-P energy: -110.207 bonds (distance) P-C4' energy: -124.385 flat angles C4'-P-C4' energy: -124.792 flat angles P-C4'-P energy: -78.945 tors. eta vs tors. theta energy: -126.932 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2723.476865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.476865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.201827 (E_RNA) where: Base-Base interactions energy: -1866.331 where: short stacking energy: -816.358 Base-Backbone interact. energy: -4.820 local terms energy: -857.050285 where: bonds (distance) C4'-P energy: -146.473 bonds (distance) P-C4' energy: -166.565 flat angles C4'-P-C4' energy: -175.482 flat angles P-C4'-P energy: -119.033 tors. eta vs tors. theta energy: -249.496 Dist. restrs. and SS energy: 4.725 (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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2646.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.577543 (E_RNA) where: Base-Base interactions energy: -1838.138 where: short stacking energy: -792.480 Base-Backbone interact. energy: -2.803 local terms energy: -816.636540 where: bonds (distance) C4'-P energy: -133.392 bonds (distance) P-C4' energy: -151.787 flat angles C4'-P-C4' energy: -178.339 flat angles P-C4'-P energy: -123.118 tors. eta vs tors. theta energy: -230.001 Dist. restrs. and SS energy: 10.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2592.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.582213 (E_RNA) where: Base-Base interactions energy: -1777.348 where: short stacking energy: -784.480 Base-Backbone interact. energy: -3.704 local terms energy: -815.530685 where: bonds (distance) C4'-P energy: -147.130 bonds (distance) P-C4' energy: -135.567 flat angles C4'-P-C4' energy: -178.210 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -248.622 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2478.883242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.883242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.884861 (E_RNA) where: Base-Base interactions energy: -1704.106 where: short stacking energy: -745.562 Base-Backbone interact. energy: -0.457 local terms energy: -777.322130 where: bonds (distance) C4'-P energy: -148.613 bonds (distance) P-C4' energy: -136.055 flat angles C4'-P-C4' energy: -169.868 flat angles P-C4'-P energy: -98.457 tors. eta vs tors. theta energy: -224.329 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2416.062559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.062559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.137090 (E_RNA) where: Base-Base interactions energy: -1663.033 where: short stacking energy: -694.687 Base-Backbone interact. energy: -3.812 local terms energy: -751.292357 where: bonds (distance) C4'-P energy: -134.622 bonds (distance) P-C4' energy: -137.917 flat angles C4'-P-C4' energy: -171.048 flat angles P-C4'-P energy: -99.793 tors. eta vs tors. theta energy: -207.912 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2302.053192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.169518 (E_RNA) where: Base-Base interactions energy: -1616.571 where: short stacking energy: -687.078 Base-Backbone interact. energy: -2.754 local terms energy: -685.844569 where: bonds (distance) C4'-P energy: -118.483 bonds (distance) P-C4' energy: -132.796 flat angles C4'-P-C4' energy: -159.723 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -189.637 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2253.606245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.606245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.250995 (E_RNA) where: Base-Base interactions energy: -1568.289 where: short stacking energy: -676.835 Base-Backbone interact. energy: -1.934 local terms energy: -697.027843 where: bonds (distance) C4'-P energy: -117.296 bonds (distance) P-C4' energy: -134.930 flat angles C4'-P-C4' energy: -140.139 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -211.271 Dist. restrs. and SS energy: 13.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2086.349535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.349535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.935966 (E_RNA) where: Base-Base interactions energy: -1457.813 where: short stacking energy: -571.612 Base-Backbone interact. energy: 0.035 local terms energy: -631.158579 where: bonds (distance) C4'-P energy: -116.774 bonds (distance) P-C4' energy: -126.891 flat angles C4'-P-C4' energy: -144.333 flat angles P-C4'-P energy: -88.837 tors. eta vs tors. theta energy: -154.323 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2066.578353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.383619 (E_RNA) where: Base-Base interactions energy: -1427.517 where: short stacking energy: -581.159 Base-Backbone interact. energy: 0.897 local terms energy: -654.763983 where: bonds (distance) C4'-P energy: -129.783 bonds (distance) P-C4' energy: -140.042 flat angles C4'-P-C4' energy: -140.438 flat angles P-C4'-P energy: -81.285 tors. eta vs tors. theta energy: -163.218 Dist. restrs. and SS energy: 14.805 (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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1945.858888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.858888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.742394 (E_RNA) where: Base-Base interactions energy: -1355.405 where: short stacking energy: -532.738 Base-Backbone interact. energy: -0.263 local terms energy: -600.074152 where: bonds (distance) C4'-P energy: -130.189 bonds (distance) P-C4' energy: -116.115 flat angles C4'-P-C4' energy: -124.455 flat angles P-C4'-P energy: -94.367 tors. eta vs tors. theta energy: -134.947 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2759.801574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.801574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.120020 (E_RNA) where: Base-Base interactions energy: -1897.497 where: short stacking energy: -798.670 Base-Backbone interact. energy: -5.819 local terms energy: -859.803307 where: bonds (distance) C4'-P energy: -158.594 bonds (distance) P-C4' energy: -147.186 flat angles C4'-P-C4' energy: -173.522 flat angles P-C4'-P energy: -132.430 tors. eta vs tors. theta energy: -248.071 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2609.687979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.687979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.122810 (E_RNA) where: Base-Base interactions energy: -1833.665 where: short stacking energy: -789.685 Base-Backbone interact. energy: -2.766 local terms energy: -782.691955 where: bonds (distance) C4'-P energy: -136.756 bonds (distance) P-C4' energy: -140.952 flat angles C4'-P-C4' energy: -160.429 flat angles P-C4'-P energy: -120.899 tors. eta vs tors. theta energy: -223.656 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2594.587604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.587604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.058357 (E_RNA) where: Base-Base interactions energy: -1783.835 where: short stacking energy: -767.741 Base-Backbone interact. energy: -4.182 local terms energy: -808.041009 where: bonds (distance) C4'-P energy: -152.936 bonds (distance) P-C4' energy: -156.762 flat angles C4'-P-C4' energy: -163.993 flat angles P-C4'-P energy: -107.370 tors. eta vs tors. theta energy: -226.981 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2507.121025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.121025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.056161 (E_RNA) where: Base-Base interactions energy: -1743.535 where: short stacking energy: -747.024 Base-Backbone interact. energy: -1.060 local terms energy: -767.461869 where: bonds (distance) C4'-P energy: -132.822 bonds (distance) P-C4' energy: -148.180 flat angles C4'-P-C4' energy: -170.232 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -214.465 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2384.474105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.474105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.670475 (E_RNA) where: Base-Base interactions energy: -1637.236 where: short stacking energy: -707.888 Base-Backbone interact. energy: 2.562 local terms energy: -754.996095 where: bonds (distance) C4'-P energy: -145.321 bonds (distance) P-C4' energy: -128.587 flat angles C4'-P-C4' energy: -151.435 flat angles P-C4'-P energy: -116.112 tors. eta vs tors. theta energy: -213.541 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2284.475493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.475493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.910784 (E_RNA) where: Base-Base interactions energy: -1577.561 where: short stacking energy: -662.180 Base-Backbone interact. energy: -1.972 local terms energy: -712.377933 where: bonds (distance) C4'-P energy: -133.477 bonds (distance) P-C4' energy: -136.352 flat angles C4'-P-C4' energy: -152.743 flat angles P-C4'-P energy: -89.337 tors. eta vs tors. theta energy: -200.470 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2251.299570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.299570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.623077 (E_RNA) where: Base-Base interactions energy: -1575.333 where: short stacking energy: -642.789 Base-Backbone interact. energy: -1.744 local terms energy: -680.546210 where: bonds (distance) C4'-P energy: -115.987 bonds (distance) P-C4' energy: -135.058 flat angles C4'-P-C4' energy: -156.968 flat angles P-C4'-P energy: -90.032 tors. eta vs tors. theta energy: -182.501 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: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2120.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.630009 (E_RNA) where: Base-Base interactions energy: -1473.808 where: short stacking energy: -598.532 Base-Backbone interact. energy: -0.755 local terms energy: -650.067788 where: bonds (distance) C4'-P energy: -124.890 bonds (distance) P-C4' energy: -122.685 flat angles C4'-P-C4' energy: -140.130 flat angles P-C4'-P energy: -96.982 tors. eta vs tors. theta energy: -165.381 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2038.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.089401 (E_RNA) where: Base-Base interactions energy: -1429.603 where: short stacking energy: -593.848 Base-Backbone interact. energy: 5.261 local terms energy: -623.746801 where: bonds (distance) C4'-P energy: -113.683 bonds (distance) P-C4' energy: -124.319 flat angles C4'-P-C4' energy: -136.035 flat angles P-C4'-P energy: -87.370 tors. eta vs tors. theta energy: -162.339 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1899.875874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.875874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.537838 (E_RNA) where: Base-Base interactions energy: -1314.427 where: short stacking energy: -506.483 Base-Backbone interact. energy: -5.783 local terms energy: -586.328196 where: bonds (distance) C4'-P energy: -125.520 bonds (distance) P-C4' energy: -111.493 flat angles C4'-P-C4' energy: -138.348 flat angles P-C4'-P energy: -76.699 tors. eta vs tors. theta energy: -134.268 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2764.644393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.644393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.395873 (E_RNA) where: Base-Base interactions energy: -1903.777 where: short stacking energy: -853.027 Base-Backbone interact. energy: -0.349 local terms energy: -868.270127 where: bonds (distance) C4'-P energy: -150.400 bonds (distance) P-C4' energy: -161.855 flat angles C4'-P-C4' energy: -179.783 flat angles P-C4'-P energy: -123.151 tors. eta vs tors. theta energy: -253.081 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2621.328613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.328613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.059300 (E_RNA) where: Base-Base interactions energy: -1809.076 where: short stacking energy: -786.557 Base-Backbone interact. energy: -0.079 local terms energy: -819.904089 where: bonds (distance) C4'-P energy: -144.360 bonds (distance) P-C4' energy: -145.910 flat angles C4'-P-C4' energy: -171.540 flat angles P-C4'-P energy: -129.615 tors. eta vs tors. theta energy: -228.479 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2576.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.852486 (E_RNA) where: Base-Base interactions energy: -1784.323 where: short stacking energy: -767.574 Base-Backbone interact. energy: -1.811 local terms energy: -794.718384 where: bonds (distance) C4'-P energy: -141.594 bonds (distance) P-C4' energy: -129.718 flat angles C4'-P-C4' energy: -177.426 flat angles P-C4'-P energy: -113.468 tors. eta vs tors. theta energy: -232.512 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2522.886974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.886974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.539861 (E_RNA) where: Base-Base interactions energy: -1762.712 where: short stacking energy: -728.692 Base-Backbone interact. energy: -2.920 local terms energy: -759.907700 where: bonds (distance) C4'-P energy: -141.146 bonds (distance) P-C4' energy: -136.833 flat angles C4'-P-C4' energy: -173.994 flat angles P-C4'-P energy: -102.358 tors. eta vs tors. theta energy: -205.577 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2410.777279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.777279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.401863 (E_RNA) where: Base-Base interactions energy: -1654.122 where: short stacking energy: -696.765 Base-Backbone interact. energy: -2.107 local terms energy: -756.173130 where: bonds (distance) C4'-P energy: -128.329 bonds (distance) P-C4' energy: -147.355 flat angles C4'-P-C4' energy: -168.264 flat angles P-C4'-P energy: -110.412 tors. eta vs tors. theta energy: -201.813 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2329.332056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.332056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.988662 (E_RNA) where: Base-Base interactions energy: -1610.851 where: short stacking energy: -690.948 Base-Backbone interact. energy: -3.166 local terms energy: -721.972325 where: bonds (distance) C4'-P energy: -142.511 bonds (distance) P-C4' energy: -133.025 flat angles C4'-P-C4' energy: -156.038 flat angles P-C4'-P energy: -97.025 tors. eta vs tors. theta energy: -193.373 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2180.395086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.395086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.731240 (E_RNA) where: Base-Base interactions energy: -1498.247 where: short stacking energy: -593.777 Base-Backbone interact. energy: -5.238 local terms energy: -684.246045 where: bonds (distance) C4'-P energy: -123.095 bonds (distance) P-C4' energy: -139.615 flat angles C4'-P-C4' energy: -147.754 flat angles P-C4'-P energy: -103.460 tors. eta vs tors. theta energy: -170.322 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2127.301478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.301478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.908672 (E_RNA) where: Base-Base interactions energy: -1483.370 where: short stacking energy: -634.867 Base-Backbone interact. energy: -2.212 local terms energy: -644.326344 where: bonds (distance) C4'-P energy: -138.715 bonds (distance) P-C4' energy: -106.553 flat angles C4'-P-C4' energy: -140.945 flat angles P-C4'-P energy: -87.705 tors. eta vs tors. theta energy: -170.408 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -2035.697724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.697724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.331889 (E_RNA) where: Base-Base interactions energy: -1440.101 where: short stacking energy: -577.890 Base-Backbone interact. energy: -0.073 local terms energy: -604.157579 where: bonds (distance) C4'-P energy: -106.874 bonds (distance) P-C4' energy: -130.641 flat angles C4'-P-C4' energy: -121.405 flat angles P-C4'-P energy: -79.437 tors. eta vs tors. theta energy: -165.800 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1828.092801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.092801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.323842 (E_RNA) where: Base-Base interactions energy: -1299.501 where: short stacking energy: -517.480 Base-Backbone interact. energy: 12.421 local terms energy: -547.243742 where: bonds (distance) C4'-P energy: -93.944 bonds (distance) P-C4' energy: -110.680 flat angles C4'-P-C4' energy: -131.095 flat angles P-C4'-P energy: -78.997 tors. eta vs tors. theta energy: -132.528 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2748.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.641828 (E_RNA) where: Base-Base interactions energy: -1909.771 where: short stacking energy: -828.044 Base-Backbone interact. energy: -2.531 local terms energy: -842.339366 where: bonds (distance) C4'-P energy: -153.038 bonds (distance) P-C4' energy: -151.936 flat angles C4'-P-C4' energy: -181.827 flat angles P-C4'-P energy: -110.969 tors. eta vs tors. theta energy: -244.569 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2608.399926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.399926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.814065 (E_RNA) where: Base-Base interactions energy: -1800.883 where: short stacking energy: -783.964 Base-Backbone interact. energy: -4.527 local terms energy: -813.403505 where: bonds (distance) C4'-P energy: -144.694 bonds (distance) P-C4' energy: -156.294 flat angles C4'-P-C4' energy: -160.932 flat angles P-C4'-P energy: -126.247 tors. eta vs tors. theta energy: -225.237 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2529.813685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.813685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.417744 (E_RNA) where: Base-Base interactions energy: -1738.931 where: short stacking energy: -756.891 Base-Backbone interact. energy: -3.584 local terms energy: -790.902902 where: bonds (distance) C4'-P energy: -139.010 bonds (distance) P-C4' energy: -145.566 flat angles C4'-P-C4' energy: -170.141 flat angles P-C4'-P energy: -117.471 tors. eta vs tors. theta energy: -218.715 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2500.277297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.277297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.543353 (E_RNA) where: Base-Base interactions energy: -1737.078 where: short stacking energy: -720.995 Base-Backbone interact. energy: -0.769 local terms energy: -764.696595 where: bonds (distance) C4'-P energy: -130.218 bonds (distance) P-C4' energy: -139.560 flat angles C4'-P-C4' energy: -170.955 flat angles P-C4'-P energy: -101.621 tors. eta vs tors. theta energy: -222.341 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2431.359449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.359449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.348833 (E_RNA) where: Base-Base interactions energy: -1701.119 where: short stacking energy: -717.202 Base-Backbone interact. energy: -4.020 local terms energy: -729.209576 where: bonds (distance) C4'-P energy: -118.202 bonds (distance) P-C4' energy: -117.526 flat angles C4'-P-C4' energy: -165.176 flat angles P-C4'-P energy: -112.151 tors. eta vs tors. theta energy: -216.155 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2318.896766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.896766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.818717 (E_RNA) where: Base-Base interactions energy: -1595.681 where: short stacking energy: -666.133 Base-Backbone interact. energy: -2.255 local terms energy: -724.882498 where: bonds (distance) C4'-P energy: -128.143 bonds (distance) P-C4' energy: -144.230 flat angles C4'-P-C4' energy: -155.306 flat angles P-C4'-P energy: -106.982 tors. eta vs tors. theta energy: -190.222 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2184.700590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.700590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.867378 (E_RNA) where: Base-Base interactions energy: -1544.866 where: short stacking energy: -623.892 Base-Backbone interact. energy: -1.051 local terms energy: -645.950239 where: bonds (distance) C4'-P energy: -112.653 bonds (distance) P-C4' energy: -131.829 flat angles C4'-P-C4' energy: -142.151 flat angles P-C4'-P energy: -84.180 tors. eta vs tors. theta energy: -175.138 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2173.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.045156 (E_RNA) where: Base-Base interactions energy: -1513.206 where: short stacking energy: -633.222 Base-Backbone interact. energy: -1.791 local terms energy: -663.048688 where: bonds (distance) C4'-P energy: -101.571 bonds (distance) P-C4' energy: -125.667 flat angles C4'-P-C4' energy: -156.213 flat angles P-C4'-P energy: -88.228 tors. eta vs tors. theta energy: -191.369 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2015.624253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.624253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.527484 (E_RNA) where: Base-Base interactions energy: -1410.453 where: short stacking energy: -549.013 Base-Backbone interact. energy: -2.972 local terms energy: -607.102767 where: bonds (distance) C4'-P energy: -100.340 bonds (distance) P-C4' energy: -118.130 flat angles C4'-P-C4' energy: -151.718 flat angles P-C4'-P energy: -97.437 tors. eta vs tors. theta energy: -139.478 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1838.256871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.256871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.702391 (E_RNA) where: Base-Base interactions energy: -1286.954 where: short stacking energy: -506.697 Base-Backbone interact. energy: 1.931 local terms energy: -566.679742 where: bonds (distance) C4'-P energy: -116.115 bonds (distance) P-C4' energy: -122.072 flat angles C4'-P-C4' energy: -124.004 flat angles P-C4'-P energy: -76.050 tors. eta vs tors. theta energy: -128.439 Dist. restrs. and SS energy: 13.446 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2731.760940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.760940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.194596 (E_RNA) where: Base-Base interactions energy: -1876.151 where: short stacking energy: -819.526 Base-Backbone interact. energy: -4.002 local terms energy: -857.041593 where: bonds (distance) C4'-P energy: -142.446 bonds (distance) P-C4' energy: -152.802 flat angles C4'-P-C4' energy: -180.969 flat angles P-C4'-P energy: -122.764 tors. eta vs tors. theta energy: -258.062 Dist. restrs. and SS energy: 5.434 (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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2606.456870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.456870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.167373 (E_RNA) where: Base-Base interactions energy: -1812.055 where: short stacking energy: -770.419 Base-Backbone interact. energy: -1.217 local terms energy: -799.895345 where: bonds (distance) C4'-P energy: -142.306 bonds (distance) P-C4' energy: -148.199 flat angles C4'-P-C4' energy: -162.415 flat angles P-C4'-P energy: -120.803 tors. eta vs tors. theta energy: -226.172 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2560.501570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.501570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.632100 (E_RNA) where: Base-Base interactions energy: -1775.582 where: short stacking energy: -757.082 Base-Backbone interact. energy: -3.893 local terms energy: -783.156749 where: bonds (distance) C4'-P energy: -144.172 bonds (distance) P-C4' energy: -136.487 flat angles C4'-P-C4' energy: -175.120 flat angles P-C4'-P energy: -102.837 tors. eta vs tors. theta energy: -224.540 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2491.975142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.975142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.183380 (E_RNA) where: Base-Base interactions energy: -1710.014 where: short stacking energy: -690.194 Base-Backbone interact. energy: -3.970 local terms energy: -782.199318 where: bonds (distance) C4'-P energy: -133.688 bonds (distance) P-C4' energy: -160.156 flat angles C4'-P-C4' energy: -170.602 flat angles P-C4'-P energy: -106.780 tors. eta vs tors. theta energy: -210.973 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2419.472570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.472570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.579566 (E_RNA) where: Base-Base interactions energy: -1679.067 where: short stacking energy: -715.615 Base-Backbone interact. energy: -2.890 local terms energy: -742.622745 where: bonds (distance) C4'-P energy: -120.578 bonds (distance) P-C4' energy: -142.848 flat angles C4'-P-C4' energy: -162.903 flat angles P-C4'-P energy: -112.712 tors. eta vs tors. theta energy: -203.582 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2368.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.193349 (E_RNA) where: Base-Base interactions energy: -1646.812 where: short stacking energy: -713.888 Base-Backbone interact. energy: 0.280 local terms energy: -725.661299 where: bonds (distance) C4'-P energy: -135.787 bonds (distance) P-C4' energy: -134.572 flat angles C4'-P-C4' energy: -156.583 flat angles P-C4'-P energy: -82.959 tors. eta vs tors. theta energy: -215.760 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2234.583009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.583009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.362109 (E_RNA) where: Base-Base interactions energy: -1569.686 where: short stacking energy: -661.638 Base-Backbone interact. energy: -3.306 local terms energy: -664.369739 where: bonds (distance) C4'-P energy: -117.897 bonds (distance) P-C4' energy: -126.883 flat angles C4'-P-C4' energy: -146.748 flat angles P-C4'-P energy: -76.822 tors. eta vs tors. theta energy: -196.020 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2129.080399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.080399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.399248 (E_RNA) where: Base-Base interactions energy: -1496.428 where: short stacking energy: -622.434 Base-Backbone interact. energy: -1.054 local terms energy: -634.917126 where: bonds (distance) C4'-P energy: -108.903 bonds (distance) P-C4' energy: -134.364 flat angles C4'-P-C4' energy: -132.349 flat angles P-C4'-P energy: -83.800 tors. eta vs tors. theta energy: -175.501 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1948.119931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.119931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.384828 (E_RNA) where: Base-Base interactions energy: -1354.899 where: short stacking energy: -535.824 Base-Backbone interact. energy: -0.182 local terms energy: -603.303408 where: bonds (distance) C4'-P energy: -121.506 bonds (distance) P-C4' energy: -146.396 flat angles C4'-P-C4' energy: -121.497 flat angles P-C4'-P energy: -68.514 tors. eta vs tors. theta energy: -145.391 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1874.866294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.866294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.484418 (E_RNA) where: Base-Base interactions energy: -1325.410 where: short stacking energy: -498.959 Base-Backbone interact. energy: -4.564 local terms energy: -553.510958 where: bonds (distance) C4'-P energy: -111.969 bonds (distance) P-C4' energy: -115.915 flat angles C4'-P-C4' energy: -114.442 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -132.567 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2734.384274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.384274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.797829 (E_RNA) where: Base-Base interactions energy: -1873.452 where: short stacking energy: -838.679 Base-Backbone interact. energy: -1.857 local terms energy: -863.489051 where: bonds (distance) C4'-P energy: -156.520 bonds (distance) P-C4' energy: -162.511 flat angles C4'-P-C4' energy: -184.143 flat angles P-C4'-P energy: -121.724 tors. eta vs tors. theta energy: -238.591 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2595.202401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.202401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.002956 (E_RNA) where: Base-Base interactions energy: -1792.419 where: short stacking energy: -769.475 Base-Backbone interact. energy: 3.021 local terms energy: -813.605506 where: bonds (distance) C4'-P energy: -134.372 bonds (distance) P-C4' energy: -160.855 flat angles C4'-P-C4' energy: -172.920 flat angles P-C4'-P energy: -122.550 tors. eta vs tors. theta energy: -222.908 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2574.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.829650 (E_RNA) where: Base-Base interactions energy: -1765.166 where: short stacking energy: -771.853 Base-Backbone interact. energy: -4.558 local terms energy: -808.105664 where: bonds (distance) C4'-P energy: -134.868 bonds (distance) P-C4' energy: -145.986 flat angles C4'-P-C4' energy: -177.406 flat angles P-C4'-P energy: -113.341 tors. eta vs tors. theta energy: -236.505 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: 118 Temperature: 1.050000 Total energy: -2501.518633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.518633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.714226 (E_RNA) where: Base-Base interactions energy: -1725.970 where: short stacking energy: -739.148 Base-Backbone interact. energy: 0.322 local terms energy: -778.066063 where: bonds (distance) C4'-P energy: -143.474 bonds (distance) P-C4' energy: -135.030 flat angles C4'-P-C4' energy: -169.578 flat angles P-C4'-P energy: -111.244 tors. eta vs tors. theta energy: -218.739 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2421.653264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.653264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.874862 (E_RNA) where: Base-Base interactions energy: -1649.850 where: short stacking energy: -676.905 Base-Backbone interact. energy: -1.364 local terms energy: -773.660986 where: bonds (distance) C4'-P energy: -139.547 bonds (distance) P-C4' energy: -141.120 flat angles C4'-P-C4' energy: -160.050 flat angles P-C4'-P energy: -127.039 tors. eta vs tors. theta energy: -205.905 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: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2332.707985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.707985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.107651 (E_RNA) where: Base-Base interactions energy: -1625.124 where: short stacking energy: -670.137 Base-Backbone interact. energy: -3.584 local terms energy: -708.399839 where: bonds (distance) C4'-P energy: -104.974 bonds (distance) P-C4' energy: -142.882 flat angles C4'-P-C4' energy: -162.217 flat angles P-C4'-P energy: -102.077 tors. eta vs tors. theta energy: -196.249 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2265.566324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.566324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.074543 (E_RNA) where: Base-Base interactions energy: -1569.493 where: short stacking energy: -650.882 Base-Backbone interact. energy: -2.732 local terms energy: -698.849783 where: bonds (distance) C4'-P energy: -144.043 bonds (distance) P-C4' energy: -119.888 flat angles C4'-P-C4' energy: -142.979 flat angles P-C4'-P energy: -105.649 tors. eta vs tors. theta energy: -186.289 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2134.970787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.970787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.967503 (E_RNA) where: Base-Base interactions energy: -1469.360 where: short stacking energy: -607.416 Base-Backbone interact. energy: 0.197 local terms energy: -670.804241 where: bonds (distance) C4'-P energy: -130.766 bonds (distance) P-C4' energy: -132.043 flat angles C4'-P-C4' energy: -151.615 flat angles P-C4'-P energy: -79.118 tors. eta vs tors. theta energy: -177.262 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1959.804473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.804473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.469700 (E_RNA) where: Base-Base interactions energy: -1387.860 where: short stacking energy: -572.283 Base-Backbone interact. energy: -0.983 local terms energy: -576.626284 where: bonds (distance) C4'-P energy: -109.545 bonds (distance) P-C4' energy: -115.512 flat angles C4'-P-C4' energy: -135.312 flat angles P-C4'-P energy: -80.264 tors. eta vs tors. theta energy: -135.993 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1848.669885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.831337 (E_RNA) where: Base-Base interactions energy: -1332.224 where: short stacking energy: -527.259 Base-Backbone interact. energy: 2.316 local terms energy: -535.923275 where: bonds (distance) C4'-P energy: -105.705 bonds (distance) P-C4' energy: -118.432 flat angles C4'-P-C4' energy: -111.747 flat angles P-C4'-P energy: -67.634 tors. eta vs tors. theta energy: -132.405 Dist. restrs. and SS energy: 17.161 (S_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: -2734.935868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.935868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.021912 (E_RNA) where: Base-Base interactions energy: -1897.796 where: short stacking energy: -838.242 Base-Backbone interact. energy: -3.255 local terms energy: -836.970382 where: bonds (distance) C4'-P energy: -133.130 bonds (distance) P-C4' energy: -161.377 flat angles C4'-P-C4' energy: -179.020 flat angles P-C4'-P energy: -111.368 tors. eta vs tors. theta energy: -252.075 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2629.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.185597 (E_RNA) where: Base-Base interactions energy: -1818.547 where: short stacking energy: -772.975 Base-Backbone interact. energy: -2.431 local terms energy: -811.207631 where: bonds (distance) C4'-P energy: -139.047 bonds (distance) P-C4' energy: -153.479 flat angles C4'-P-C4' energy: -175.702 flat angles P-C4'-P energy: -111.351 tors. eta vs tors. theta energy: -231.628 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2532.600545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.600545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.841719 (E_RNA) where: Base-Base interactions energy: -1770.550 where: short stacking energy: -761.878 Base-Backbone interact. energy: -3.217 local terms energy: -767.074125 where: bonds (distance) C4'-P energy: -125.181 bonds (distance) P-C4' energy: -142.710 flat angles C4'-P-C4' energy: -162.676 flat angles P-C4'-P energy: -112.772 tors. eta vs tors. theta energy: -223.735 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2453.308980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.308980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.880557 (E_RNA) where: Base-Base interactions energy: -1673.053 where: short stacking energy: -728.662 Base-Backbone interact. energy: -0.304 local terms energy: -782.523644 where: bonds (distance) C4'-P energy: -144.351 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -166.387 flat angles P-C4'-P energy: -119.210 tors. eta vs tors. theta energy: -214.561 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2459.143631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.143631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.428249 (E_RNA) where: Base-Base interactions energy: -1702.274 where: short stacking energy: -726.925 Base-Backbone interact. energy: 4.057 local terms energy: -763.211070 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -132.722 flat angles C4'-P-C4' energy: -158.094 flat angles P-C4'-P energy: -116.861 tors. eta vs tors. theta energy: -218.107 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2350.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.001776 (E_RNA) where: Base-Base interactions energy: -1634.847 where: short stacking energy: -691.420 Base-Backbone interact. energy: 1.907 local terms energy: -722.061849 where: bonds (distance) C4'-P energy: -125.434 bonds (distance) P-C4' energy: -138.942 flat angles C4'-P-C4' energy: -143.241 flat angles P-C4'-P energy: -97.649 tors. eta vs tors. theta energy: -216.796 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2280.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.913231 (E_RNA) where: Base-Base interactions energy: -1578.996 where: short stacking energy: -659.714 Base-Backbone interact. energy: 1.139 local terms energy: -705.055488 where: bonds (distance) C4'-P energy: -128.755 bonds (distance) P-C4' energy: -142.900 flat angles C4'-P-C4' energy: -152.545 flat angles P-C4'-P energy: -88.551 tors. eta vs tors. theta energy: -192.304 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2109.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.051967 (E_RNA) where: Base-Base interactions energy: -1460.602 where: short stacking energy: -569.564 Base-Backbone interact. energy: -2.699 local terms energy: -648.751055 where: bonds (distance) C4'-P energy: -126.269 bonds (distance) P-C4' energy: -127.337 flat angles C4'-P-C4' energy: -140.388 flat angles P-C4'-P energy: -91.437 tors. eta vs tors. theta energy: -163.321 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1981.188759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.188759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.744062 (E_RNA) where: Base-Base interactions energy: -1391.662 where: short stacking energy: -550.357 Base-Backbone interact. energy: 3.810 local terms energy: -599.892746 where: bonds (distance) C4'-P energy: -96.010 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -156.497 flat angles P-C4'-P energy: -81.278 tors. eta vs tors. theta energy: -138.255 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1912.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.745726 (E_RNA) where: Base-Base interactions energy: -1371.943 where: short stacking energy: -522.462 Base-Backbone interact. energy: -0.010 local terms energy: -548.793208 where: bonds (distance) C4'-P energy: -110.161 bonds (distance) P-C4' energy: -114.650 flat angles C4'-P-C4' energy: -119.433 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2748.385677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.385677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.148727 (E_RNA) where: Base-Base interactions energy: -1887.076 where: short stacking energy: -835.800 Base-Backbone interact. energy: -4.470 local terms energy: -861.602756 where: bonds (distance) C4'-P energy: -160.866 bonds (distance) P-C4' energy: -152.202 flat angles C4'-P-C4' energy: -188.324 flat angles P-C4'-P energy: -107.600 tors. eta vs tors. theta energy: -252.611 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2678.886821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.886821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.918928 (E_RNA) where: Base-Base interactions energy: -1847.285 where: short stacking energy: -773.129 Base-Backbone interact. energy: -1.613 local terms energy: -833.020439 where: bonds (distance) C4'-P energy: -149.823 bonds (distance) P-C4' energy: -158.994 flat angles C4'-P-C4' energy: -170.257 flat angles P-C4'-P energy: -116.493 tors. eta vs tors. theta energy: -237.453 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2520.959845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.959845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.985066 (E_RNA) where: Base-Base interactions energy: -1748.304 where: short stacking energy: -735.100 Base-Backbone interact. energy: -3.697 local terms energy: -776.983795 where: bonds (distance) C4'-P energy: -161.766 bonds (distance) P-C4' energy: -148.575 flat angles C4'-P-C4' energy: -168.183 flat angles P-C4'-P energy: -99.023 tors. eta vs tors. theta energy: -199.437 Dist. restrs. and SS energy: 8.025 (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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2477.670572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.670572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.438762 (E_RNA) where: Base-Base interactions energy: -1696.837 where: short stacking energy: -729.438 Base-Backbone interact. energy: -2.304 local terms energy: -781.297947 where: bonds (distance) C4'-P energy: -121.393 bonds (distance) P-C4' energy: -165.403 flat angles C4'-P-C4' energy: -162.513 flat angles P-C4'-P energy: -110.449 tors. eta vs tors. theta energy: -221.540 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2425.093099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.093099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.029269 (E_RNA) where: Base-Base interactions energy: -1686.102 where: short stacking energy: -718.730 Base-Backbone interact. energy: 1.546 local terms energy: -743.473891 where: bonds (distance) C4'-P energy: -141.870 bonds (distance) P-C4' energy: -141.908 flat angles C4'-P-C4' energy: -154.159 flat angles P-C4'-P energy: -118.933 tors. eta vs tors. theta energy: -186.604 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2337.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.096176 (E_RNA) where: Base-Base interactions energy: -1623.840 where: short stacking energy: -696.349 Base-Backbone interact. energy: -0.695 local terms energy: -718.561400 where: bonds (distance) C4'-P energy: -109.527 bonds (distance) P-C4' energy: -142.918 flat angles C4'-P-C4' energy: -162.461 flat angles P-C4'-P energy: -108.100 tors. eta vs tors. theta energy: -195.554 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2309.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.834295 (E_RNA) where: Base-Base interactions energy: -1616.845 where: short stacking energy: -693.649 Base-Backbone interact. energy: -2.385 local terms energy: -696.604089 where: bonds (distance) C4'-P energy: -127.680 bonds (distance) P-C4' energy: -128.097 flat angles C4'-P-C4' energy: -143.616 flat angles P-C4'-P energy: -93.238 tors. eta vs tors. theta energy: -203.973 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2155.941036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.941036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.423101 (E_RNA) where: Base-Base interactions energy: -1495.531 where: short stacking energy: -597.789 Base-Backbone interact. energy: -4.074 local terms energy: -659.818343 where: bonds (distance) C4'-P energy: -113.962 bonds (distance) P-C4' energy: -134.860 flat angles C4'-P-C4' energy: -148.661 flat angles P-C4'-P energy: -95.593 tors. eta vs tors. theta energy: -166.743 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2002.157906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.157906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.274271 (E_RNA) where: Base-Base interactions energy: -1433.224 where: short stacking energy: -597.443 Base-Backbone interact. energy: -1.365 local terms energy: -578.685041 where: bonds (distance) C4'-P energy: -117.291 bonds (distance) P-C4' energy: -109.727 flat angles C4'-P-C4' energy: -129.777 flat angles P-C4'-P energy: -67.927 tors. eta vs tors. theta energy: -153.962 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1899.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.485420 (E_RNA) where: Base-Base interactions energy: -1312.442 where: short stacking energy: -503.047 Base-Backbone interact. energy: 5.502 local terms energy: -605.545675 where: bonds (distance) C4'-P energy: -120.767 bonds (distance) P-C4' energy: -136.164 flat angles C4'-P-C4' energy: -135.476 flat angles P-C4'-P energy: -81.989 tors. eta vs tors. theta energy: -131.149 Dist. restrs. and SS energy: 12.820 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2744.802755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.802755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.109168 (E_RNA) where: Base-Base interactions energy: -1884.704 where: short stacking energy: -817.815 Base-Backbone interact. energy: -4.575 local terms energy: -858.830639 where: bonds (distance) C4'-P energy: -153.823 bonds (distance) P-C4' energy: -145.992 flat angles C4'-P-C4' energy: -180.844 flat angles P-C4'-P energy: -127.921 tors. eta vs tors. theta energy: -250.251 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2641.283428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.283428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.282014 (E_RNA) where: Base-Base interactions energy: -1814.124 where: short stacking energy: -790.909 Base-Backbone interact. energy: -4.814 local terms energy: -826.343201 where: bonds (distance) C4'-P energy: -154.415 bonds (distance) P-C4' energy: -151.028 flat angles C4'-P-C4' energy: -161.804 flat angles P-C4'-P energy: -115.743 tors. eta vs tors. theta energy: -243.353 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2547.615486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.615486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.451460 (E_RNA) where: Base-Base interactions energy: -1757.064 where: short stacking energy: -758.849 Base-Backbone interact. energy: -2.964 local terms energy: -797.424185 where: bonds (distance) C4'-P energy: -141.922 bonds (distance) P-C4' energy: -146.043 flat angles C4'-P-C4' energy: -162.049 flat angles P-C4'-P energy: -119.124 tors. eta vs tors. theta energy: -228.286 Dist. restrs. and SS energy: 9.836 (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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2446.929587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.929587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.014664 (E_RNA) where: Base-Base interactions energy: -1698.477 where: short stacking energy: -727.799 Base-Backbone interact. energy: -4.043 local terms energy: -746.494353 where: bonds (distance) C4'-P energy: -130.846 bonds (distance) P-C4' energy: -151.605 flat angles C4'-P-C4' energy: -155.241 flat angles P-C4'-P energy: -102.908 tors. eta vs tors. theta energy: -205.894 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2428.453220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.453220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.306595 (E_RNA) where: Base-Base interactions energy: -1682.298 where: short stacking energy: -718.297 Base-Backbone interact. energy: -1.149 local terms energy: -747.859178 where: bonds (distance) C4'-P energy: -126.910 bonds (distance) P-C4' energy: -135.183 flat angles C4'-P-C4' energy: -167.291 flat angles P-C4'-P energy: -92.807 tors. eta vs tors. theta energy: -225.668 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2321.544607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.544607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.013428 (E_RNA) where: Base-Base interactions energy: -1619.640 where: short stacking energy: -667.072 Base-Backbone interact. energy: -2.749 local terms energy: -702.624496 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -133.921 flat angles C4'-P-C4' energy: -151.196 flat angles P-C4'-P energy: -86.648 tors. eta vs tors. theta energy: -204.498 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2284.044417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.044417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.227657 (E_RNA) where: Base-Base interactions energy: -1601.214 where: short stacking energy: -652.178 Base-Backbone interact. energy: 0.829 local terms energy: -687.842791 where: bonds (distance) C4'-P energy: -130.084 bonds (distance) P-C4' energy: -125.037 flat angles C4'-P-C4' energy: -143.298 flat angles P-C4'-P energy: -93.284 tors. eta vs tors. theta energy: -196.139 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2192.718492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.718492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.785404 (E_RNA) where: Base-Base interactions energy: -1536.401 where: short stacking energy: -622.407 Base-Backbone interact. energy: -5.041 local terms energy: -653.344201 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -124.353 flat angles C4'-P-C4' energy: -139.318 flat angles P-C4'-P energy: -87.708 tors. eta vs tors. theta energy: -187.528 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2021.984875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.984875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.918484 (E_RNA) where: Base-Base interactions energy: -1432.358 where: short stacking energy: -556.766 Base-Backbone interact. energy: 1.121 local terms energy: -599.680729 where: bonds (distance) C4'-P energy: -116.992 bonds (distance) P-C4' energy: -117.606 flat angles C4'-P-C4' energy: -133.477 flat angles P-C4'-P energy: -86.406 tors. eta vs tors. theta energy: -145.199 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1868.939589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.939589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.583710 (E_RNA) where: Base-Base interactions energy: -1300.026 where: short stacking energy: -528.839 Base-Backbone interact. energy: -2.348 local terms energy: -581.209760 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -107.882 flat angles C4'-P-C4' energy: -123.316 flat angles P-C4'-P energy: -95.205 tors. eta vs tors. theta energy: -153.507 Dist. restrs. and SS energy: 14.644 (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: 122 Temperature: 0.900000 Total energy: -2765.788580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.788580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.502221 (E_RNA) where: Base-Base interactions energy: -1911.681 where: short stacking energy: -831.278 Base-Backbone interact. energy: -4.424 local terms energy: -853.397250 where: bonds (distance) C4'-P energy: -145.146 bonds (distance) P-C4' energy: -144.877 flat angles C4'-P-C4' energy: -175.981 flat angles P-C4'-P energy: -138.590 tors. eta vs tors. theta energy: -248.804 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2672.945901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.945901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.864154 (E_RNA) where: Base-Base interactions energy: -1872.858 where: short stacking energy: -789.850 Base-Backbone interact. energy: 2.036 local terms energy: -805.042011 where: bonds (distance) C4'-P energy: -128.723 bonds (distance) P-C4' energy: -153.716 flat angles C4'-P-C4' energy: -165.830 flat angles P-C4'-P energy: -120.583 tors. eta vs tors. theta energy: -236.189 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2536.003633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.003633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.390164 (E_RNA) where: Base-Base interactions energy: -1776.164 where: short stacking energy: -762.499 Base-Backbone interact. energy: -3.674 local terms energy: -764.552569 where: bonds (distance) C4'-P energy: -138.788 bonds (distance) P-C4' energy: -133.928 flat angles C4'-P-C4' energy: -161.974 flat angles P-C4'-P energy: -118.568 tors. eta vs tors. theta energy: -211.295 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. 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: -2466.017320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.017320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.836495 (E_RNA) where: Base-Base interactions energy: -1706.018 where: short stacking energy: -745.943 Base-Backbone interact. energy: -2.491 local terms energy: -761.328303 where: bonds (distance) C4'-P energy: -149.973 bonds (distance) P-C4' energy: -130.282 flat angles C4'-P-C4' energy: -166.416 flat angles P-C4'-P energy: -92.006 tors. eta vs tors. theta energy: -222.651 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2434.258032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.258032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.191219 (E_RNA) where: Base-Base interactions energy: -1672.529 where: short stacking energy: -701.187 Base-Backbone interact. energy: -3.072 local terms energy: -762.589982 where: bonds (distance) C4'-P energy: -135.200 bonds (distance) P-C4' energy: -145.072 flat angles C4'-P-C4' energy: -146.187 flat angles P-C4'-P energy: -117.319 tors. eta vs tors. theta energy: -218.812 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2327.492639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.492639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.089224 (E_RNA) where: Base-Base interactions energy: -1610.053 where: short stacking energy: -702.647 Base-Backbone interact. energy: -1.250 local terms energy: -719.786223 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -117.468 flat angles C4'-P-C4' energy: -163.428 flat angles P-C4'-P energy: -98.057 tors. eta vs tors. theta energy: -214.576 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2248.904289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.904289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.763995 (E_RNA) where: Base-Base interactions energy: -1570.067 where: short stacking energy: -643.201 Base-Backbone interact. energy: -0.327 local terms energy: -682.369900 where: bonds (distance) C4'-P energy: -131.947 bonds (distance) P-C4' energy: -137.144 flat angles C4'-P-C4' energy: -161.942 flat angles P-C4'-P energy: -73.395 tors. eta vs tors. theta energy: -177.942 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2136.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.014528 (E_RNA) where: Base-Base interactions energy: -1500.602 where: short stacking energy: -592.574 Base-Backbone interact. energy: -1.151 local terms energy: -636.261857 where: bonds (distance) C4'-P energy: -122.983 bonds (distance) P-C4' energy: -113.149 flat angles C4'-P-C4' energy: -134.086 flat angles P-C4'-P energy: -100.176 tors. eta vs tors. theta energy: -165.868 Dist. restrs. and SS energy: 1.426 (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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2057.565625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.565625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.667792 (E_RNA) where: Base-Base interactions energy: -1455.135 where: short stacking energy: -576.678 Base-Backbone interact. energy: 1.595 local terms energy: -607.126937 where: bonds (distance) C4'-P energy: -96.487 bonds (distance) P-C4' energy: -127.847 flat angles C4'-P-C4' energy: -130.819 flat angles P-C4'-P energy: -87.348 tors. eta vs tors. theta energy: -164.626 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1911.854916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.854916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.995027 (E_RNA) where: Base-Base interactions energy: -1345.490 where: short stacking energy: -544.059 Base-Backbone interact. energy: -0.891 local terms energy: -580.613985 where: bonds (distance) C4'-P energy: -88.164 bonds (distance) P-C4' energy: -138.791 flat angles C4'-P-C4' energy: -144.124 flat angles P-C4'-P energy: -75.724 tors. eta vs tors. theta energy: -133.812 Dist. restrs. and SS energy: 15.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2739.395359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.395359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.800688 (E_RNA) where: Base-Base interactions energy: -1882.174 where: short stacking energy: -791.034 Base-Backbone interact. energy: -2.499 local terms energy: -858.127024 where: bonds (distance) C4'-P energy: -157.089 bonds (distance) P-C4' energy: -156.630 flat angles C4'-P-C4' energy: -182.555 flat angles P-C4'-P energy: -119.631 tors. eta vs tors. theta energy: -242.222 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2681.246522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.246522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.765831 (E_RNA) where: Base-Base interactions energy: -1826.064 where: short stacking energy: -804.898 Base-Backbone interact. energy: -5.631 local terms energy: -852.070793 where: bonds (distance) C4'-P energy: -142.226 bonds (distance) P-C4' energy: -161.031 flat angles C4'-P-C4' energy: -178.618 flat angles P-C4'-P energy: -122.947 tors. eta vs tors. theta energy: -247.250 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2547.026933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.026933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.025428 (E_RNA) where: Base-Base interactions energy: -1746.644 where: short stacking energy: -773.734 Base-Backbone interact. energy: -3.741 local terms energy: -803.640924 where: bonds (distance) C4'-P energy: -151.258 bonds (distance) P-C4' energy: -138.857 flat angles C4'-P-C4' energy: -165.295 flat angles P-C4'-P energy: -120.695 tors. eta vs tors. theta energy: -227.535 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. 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: -2480.778219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.778219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.854790 (E_RNA) where: Base-Base interactions energy: -1723.028 where: short stacking energy: -717.717 Base-Backbone interact. energy: -1.884 local terms energy: -759.942993 where: bonds (distance) C4'-P energy: -130.993 bonds (distance) P-C4' energy: -146.923 flat angles C4'-P-C4' energy: -164.090 flat angles P-C4'-P energy: -99.560 tors. eta vs tors. theta energy: -218.377 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2393.566436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.566436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.708166 (E_RNA) where: Base-Base interactions energy: -1637.709 where: short stacking energy: -701.574 Base-Backbone interact. energy: -2.832 local terms energy: -756.166883 where: bonds (distance) C4'-P energy: -141.650 bonds (distance) P-C4' energy: -147.256 flat angles C4'-P-C4' energy: -155.292 flat angles P-C4'-P energy: -110.457 tors. eta vs tors. theta energy: -201.512 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2331.912944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.912944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.426072 (E_RNA) where: Base-Base interactions energy: -1623.184 where: short stacking energy: -669.703 Base-Backbone interact. energy: -5.093 local terms energy: -711.149314 where: bonds (distance) C4'-P energy: -122.821 bonds (distance) P-C4' energy: -127.324 flat angles C4'-P-C4' energy: -156.251 flat angles P-C4'-P energy: -96.415 tors. eta vs tors. theta energy: -208.339 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2236.806650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.806650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.780893 (E_RNA) where: Base-Base interactions energy: -1563.514 where: short stacking energy: -653.291 Base-Backbone interact. energy: 3.658 local terms energy: -683.923933 where: bonds (distance) C4'-P energy: -128.526 bonds (distance) P-C4' energy: -113.596 flat angles C4'-P-C4' energy: -136.853 flat angles P-C4'-P energy: -99.868 tors. eta vs tors. theta energy: -205.082 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2143.844693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.844693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.816093 (E_RNA) where: Base-Base interactions energy: -1484.809 where: short stacking energy: -607.571 Base-Backbone interact. energy: -2.382 local terms energy: -660.624781 where: bonds (distance) C4'-P energy: -116.755 bonds (distance) P-C4' energy: -119.203 flat angles C4'-P-C4' energy: -158.374 flat angles P-C4'-P energy: -96.907 tors. eta vs tors. theta energy: -169.386 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1962.492569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.492569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.955237 (E_RNA) where: Base-Base interactions energy: -1385.645 where: short stacking energy: -532.353 Base-Backbone interact. energy: 5.544 local terms energy: -590.854189 where: bonds (distance) C4'-P energy: -114.812 bonds (distance) P-C4' energy: -133.069 flat angles C4'-P-C4' energy: -116.574 flat angles P-C4'-P energy: -83.729 tors. eta vs tors. theta energy: -142.670 Dist. restrs. and SS energy: 8.463 (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: 123 Temperature: 1.350000 Total energy: -1916.730195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.730195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.104569 (E_RNA) where: Base-Base interactions energy: -1334.428 where: short stacking energy: -559.904 Base-Backbone interact. energy: -2.990 local terms energy: -592.686769 where: bonds (distance) C4'-P energy: -127.955 bonds (distance) P-C4' energy: -112.406 flat angles C4'-P-C4' energy: -129.038 flat angles P-C4'-P energy: -91.602 tors. eta vs tors. theta energy: -131.686 Dist. restrs. and SS energy: 13.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2723.919496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.919496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.387236 (E_RNA) where: Base-Base interactions energy: -1881.186 where: short stacking energy: -824.551 Base-Backbone interact. energy: -4.157 local terms energy: -843.044328 where: bonds (distance) C4'-P energy: -139.962 bonds (distance) P-C4' energy: -162.652 flat angles C4'-P-C4' energy: -171.333 flat angles P-C4'-P energy: -112.440 tors. eta vs tors. theta energy: -256.658 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2631.220774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.220774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.724755 (E_RNA) where: Base-Base interactions energy: -1816.186 where: short stacking energy: -777.760 Base-Backbone interact. energy: -3.750 local terms energy: -814.788612 where: bonds (distance) C4'-P energy: -142.421 bonds (distance) P-C4' energy: -155.583 flat angles C4'-P-C4' energy: -173.385 flat angles P-C4'-P energy: -106.032 tors. eta vs tors. theta energy: -237.368 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2538.738200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.738200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.006011 (E_RNA) where: Base-Base interactions energy: -1752.400 where: short stacking energy: -743.575 Base-Backbone interact. energy: -6.471 local terms energy: -786.135169 where: bonds (distance) C4'-P energy: -133.432 bonds (distance) P-C4' energy: -154.549 flat angles C4'-P-C4' energy: -164.202 flat angles P-C4'-P energy: -115.708 tors. eta vs tors. theta energy: -218.243 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2485.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.014978 (E_RNA) where: Base-Base interactions energy: -1730.602 where: short stacking energy: -743.436 Base-Backbone interact. energy: -0.809 local terms energy: -759.603713 where: bonds (distance) C4'-P energy: -126.963 bonds (distance) P-C4' energy: -128.438 flat angles C4'-P-C4' energy: -167.235 flat angles P-C4'-P energy: -112.625 tors. eta vs tors. theta energy: -224.342 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2413.412215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.412215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.367259 (E_RNA) where: Base-Base interactions energy: -1631.254 where: short stacking energy: -703.089 Base-Backbone interact. energy: -0.497 local terms energy: -784.615631 where: bonds (distance) C4'-P energy: -132.624 bonds (distance) P-C4' energy: -157.342 flat angles C4'-P-C4' energy: -158.346 flat angles P-C4'-P energy: -114.569 tors. eta vs tors. theta energy: -221.734 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2296.141900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.141900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.694804 (E_RNA) where: Base-Base interactions energy: -1587.313 where: short stacking energy: -654.538 Base-Backbone interact. energy: -4.174 local terms energy: -709.208071 where: bonds (distance) C4'-P energy: -144.984 bonds (distance) P-C4' energy: -127.510 flat angles C4'-P-C4' energy: -159.350 flat angles P-C4'-P energy: -90.461 tors. eta vs tors. theta energy: -186.903 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2221.682715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.682715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.015027 (E_RNA) where: Base-Base interactions energy: -1556.049 where: short stacking energy: -664.285 Base-Backbone interact. energy: -0.552 local terms energy: -668.413620 where: bonds (distance) C4'-P energy: -145.547 bonds (distance) P-C4' energy: -105.332 flat angles C4'-P-C4' energy: -140.504 flat angles P-C4'-P energy: -90.244 tors. eta vs tors. theta energy: -186.786 Dist. restrs. and SS energy: 3.332 (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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2189.834877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.834877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.808315 (E_RNA) where: Base-Base interactions energy: -1529.227 where: short stacking energy: -631.049 Base-Backbone interact. energy: -0.182 local terms energy: -663.398729 where: bonds (distance) C4'-P energy: -141.658 bonds (distance) P-C4' energy: -123.996 flat angles C4'-P-C4' energy: -130.370 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -189.605 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2009.937321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.937321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.770149 (E_RNA) where: Base-Base interactions energy: -1394.711 where: short stacking energy: -554.872 Base-Backbone interact. energy: 0.050 local terms energy: -622.109106 where: bonds (distance) C4'-P energy: -113.430 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -90.895 tors. eta vs tors. theta energy: -154.828 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1888.762000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.762000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.320498 (E_RNA) where: Base-Base interactions energy: -1342.970 where: short stacking energy: -541.505 Base-Backbone interact. energy: 0.246 local terms energy: -553.596590 where: bonds (distance) C4'-P energy: -107.996 bonds (distance) P-C4' energy: -109.634 flat angles C4'-P-C4' energy: -140.611 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -142.321 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2717.023328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.023328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.505730 (E_RNA) where: Base-Base interactions energy: -1845.670 where: short stacking energy: -798.624 Base-Backbone interact. energy: -4.812 local terms energy: -869.024120 where: bonds (distance) C4'-P energy: -141.493 bonds (distance) P-C4' energy: -164.333 flat angles C4'-P-C4' energy: -181.097 flat angles P-C4'-P energy: -123.175 tors. eta vs tors. theta energy: -258.927 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2663.632783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.632783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.260587 (E_RNA) where: Base-Base interactions energy: -1844.684 where: short stacking energy: -805.678 Base-Backbone interact. energy: -3.220 local terms energy: -819.356430 where: bonds (distance) C4'-P energy: -151.131 bonds (distance) P-C4' energy: -136.474 flat angles C4'-P-C4' energy: -170.940 flat angles P-C4'-P energy: -112.144 tors. eta vs tors. theta energy: -248.667 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: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2537.269744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.269744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.437439 (E_RNA) where: Base-Base interactions energy: -1761.644 where: short stacking energy: -770.107 Base-Backbone interact. energy: -3.244 local terms energy: -780.549543 where: bonds (distance) C4'-P energy: -139.807 bonds (distance) P-C4' energy: -144.523 flat angles C4'-P-C4' energy: -154.699 flat angles P-C4'-P energy: -113.085 tors. eta vs tors. theta energy: -228.436 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2510.562777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.562777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.419386 (E_RNA) where: Base-Base interactions energy: -1740.210 where: short stacking energy: -753.346 Base-Backbone interact. energy: -3.090 local terms energy: -772.119142 where: bonds (distance) C4'-P energy: -143.680 bonds (distance) P-C4' energy: -148.583 flat angles C4'-P-C4' energy: -164.877 flat angles P-C4'-P energy: -94.977 tors. eta vs tors. theta energy: -220.001 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2433.459681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.459681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.898341 (E_RNA) where: Base-Base interactions energy: -1665.327 where: short stacking energy: -705.611 Base-Backbone interact. energy: -1.307 local terms energy: -769.265195 where: bonds (distance) C4'-P energy: -134.291 bonds (distance) P-C4' energy: -140.753 flat angles C4'-P-C4' energy: -168.728 flat angles P-C4'-P energy: -115.985 tors. eta vs tors. theta energy: -209.508 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2302.123639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.123639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.083094 (E_RNA) where: Base-Base interactions energy: -1608.207 where: short stacking energy: -686.784 Base-Backbone interact. energy: -0.085 local terms energy: -697.791493 where: bonds (distance) C4'-P energy: -131.064 bonds (distance) P-C4' energy: -118.786 flat angles C4'-P-C4' energy: -160.107 flat angles P-C4'-P energy: -90.376 tors. eta vs tors. theta energy: -197.459 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2160.451764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.451764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.520706 (E_RNA) where: Base-Base interactions energy: -1497.401 where: short stacking energy: -617.820 Base-Backbone interact. energy: 2.222 local terms energy: -671.342009 where: bonds (distance) C4'-P energy: -104.180 bonds (distance) P-C4' energy: -135.409 flat angles C4'-P-C4' energy: -148.114 flat angles P-C4'-P energy: -108.416 tors. eta vs tors. theta energy: -175.223 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2116.601246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.601246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.940657 (E_RNA) where: Base-Base interactions energy: -1474.091 where: short stacking energy: -595.677 Base-Backbone interact. energy: -1.769 local terms energy: -644.079846 where: bonds (distance) C4'-P energy: -92.581 bonds (distance) P-C4' energy: -143.276 flat angles C4'-P-C4' energy: -142.471 flat angles P-C4'-P energy: -97.539 tors. eta vs tors. theta energy: -168.213 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1994.235729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.235729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.019015 (E_RNA) where: Base-Base interactions energy: -1380.001 where: short stacking energy: -532.017 Base-Backbone interact. energy: -0.348 local terms energy: -617.669577 where: bonds (distance) C4'-P energy: -99.568 bonds (distance) P-C4' energy: -130.189 flat angles C4'-P-C4' energy: -149.301 flat angles P-C4'-P energy: -86.985 tors. eta vs tors. theta energy: -151.626 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1880.234035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.234035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.659224 (E_RNA) where: Base-Base interactions energy: -1324.889 where: short stacking energy: -508.993 Base-Backbone interact. energy: 1.337 local terms energy: -566.106512 where: bonds (distance) C4'-P energy: -100.004 bonds (distance) P-C4' energy: -130.955 flat angles C4'-P-C4' energy: -120.414 flat angles P-C4'-P energy: -74.143 tors. eta vs tors. theta energy: -140.591 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2713.376759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.376759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.546741 (E_RNA) where: Base-Base interactions energy: -1870.847 where: short stacking energy: -809.512 Base-Backbone interact. energy: -5.594 local terms energy: -841.105442 where: bonds (distance) C4'-P energy: -158.493 bonds (distance) P-C4' energy: -137.141 flat angles C4'-P-C4' energy: -172.917 flat angles P-C4'-P energy: -123.689 tors. eta vs tors. theta energy: -248.865 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2621.221715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.221715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.544334 (E_RNA) where: Base-Base interactions energy: -1795.733 where: short stacking energy: -763.213 Base-Backbone interact. energy: -2.314 local terms energy: -827.497365 where: bonds (distance) C4'-P energy: -150.947 bonds (distance) P-C4' energy: -150.203 flat angles C4'-P-C4' energy: -174.542 flat angles P-C4'-P energy: -117.059 tors. eta vs tors. theta energy: -234.746 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2527.268810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.984276 (E_RNA) where: Base-Base interactions energy: -1752.486 where: short stacking energy: -712.558 Base-Backbone interact. energy: -2.692 local terms energy: -774.806440 where: bonds (distance) C4'-P energy: -144.351 bonds (distance) P-C4' energy: -148.807 flat angles C4'-P-C4' energy: -155.404 flat angles P-C4'-P energy: -115.161 tors. eta vs tors. theta energy: -211.083 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2454.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.873240 (E_RNA) where: Base-Base interactions energy: -1682.720 where: short stacking energy: -716.829 Base-Backbone interact. energy: -3.835 local terms energy: -772.318238 where: bonds (distance) C4'-P energy: -141.915 bonds (distance) P-C4' energy: -139.180 flat angles C4'-P-C4' energy: -157.855 flat angles P-C4'-P energy: -114.854 tors. eta vs tors. theta energy: -218.514 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2356.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.770398 (E_RNA) where: Base-Base interactions energy: -1650.068 where: short stacking energy: -680.158 Base-Backbone interact. energy: -1.859 local terms energy: -707.842978 where: bonds (distance) C4'-P energy: -130.865 bonds (distance) P-C4' energy: -131.297 flat angles C4'-P-C4' energy: -160.783 flat angles P-C4'-P energy: -95.762 tors. eta vs tors. theta energy: -189.136 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2356.055502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.055502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.663137 (E_RNA) where: Base-Base interactions energy: -1667.075 where: short stacking energy: -700.321 Base-Backbone interact. energy: 1.696 local terms energy: -694.284582 where: bonds (distance) C4'-P energy: -132.043 bonds (distance) P-C4' energy: -121.008 flat angles C4'-P-C4' energy: -145.998 flat angles P-C4'-P energy: -92.519 tors. eta vs tors. theta energy: -202.716 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2198.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.430161 (E_RNA) where: Base-Base interactions energy: -1530.809 where: short stacking energy: -626.918 Base-Backbone interact. energy: 0.165 local terms energy: -670.785965 where: bonds (distance) C4'-P energy: -110.157 bonds (distance) P-C4' energy: -145.784 flat angles C4'-P-C4' energy: -147.904 flat angles P-C4'-P energy: -98.702 tors. eta vs tors. theta energy: -168.239 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2153.043350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.043350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.438390 (E_RNA) where: Base-Base interactions energy: -1509.968 where: short stacking energy: -609.435 Base-Backbone interact. energy: -0.984 local terms energy: -648.486682 where: bonds (distance) C4'-P energy: -120.182 bonds (distance) P-C4' energy: -114.477 flat angles C4'-P-C4' energy: -145.482 flat angles P-C4'-P energy: -94.170 tors. eta vs tors. theta energy: -174.176 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1996.598497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.598497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.713660 (E_RNA) where: Base-Base interactions energy: -1430.330 where: short stacking energy: -571.323 Base-Backbone interact. energy: -1.929 local terms energy: -570.454342 where: bonds (distance) C4'-P energy: -109.263 bonds (distance) P-C4' energy: -93.612 flat angles C4'-P-C4' energy: -127.556 flat angles P-C4'-P energy: -88.956 tors. eta vs tors. theta energy: -151.067 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1930.824969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.824969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.369106 (E_RNA) where: Base-Base interactions energy: -1342.486 where: short stacking energy: -533.905 Base-Backbone interact. energy: 3.607 local terms energy: -601.489895 where: bonds (distance) C4'-P energy: -120.796 bonds (distance) P-C4' energy: -122.698 flat angles C4'-P-C4' energy: -147.962 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -143.694 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2716.581872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.581872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.336325 (E_RNA) where: Base-Base interactions energy: -1882.101 where: short stacking energy: -816.692 Base-Backbone interact. energy: -5.021 local terms energy: -834.213761 where: bonds (distance) C4'-P energy: -153.217 bonds (distance) P-C4' energy: -124.928 flat angles C4'-P-C4' energy: -179.409 flat angles P-C4'-P energy: -122.669 tors. eta vs tors. theta energy: -253.991 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2655.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.345456 (E_RNA) where: Base-Base interactions energy: -1835.467 where: short stacking energy: -777.102 Base-Backbone interact. energy: -5.680 local terms energy: -818.197927 where: bonds (distance) C4'-P energy: -165.267 bonds (distance) P-C4' energy: -123.297 flat angles C4'-P-C4' energy: -180.111 flat angles P-C4'-P energy: -120.639 tors. eta vs tors. theta energy: -228.883 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2557.519067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.519067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.736391 (E_RNA) where: Base-Base interactions energy: -1770.224 where: short stacking energy: -769.630 Base-Backbone interact. energy: 0.261 local terms energy: -789.773673 where: bonds (distance) C4'-P energy: -149.068 bonds (distance) P-C4' energy: -132.612 flat angles C4'-P-C4' energy: -169.269 flat angles P-C4'-P energy: -114.005 tors. eta vs tors. theta energy: -224.820 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2485.174857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.174857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.663138 (E_RNA) where: Base-Base interactions energy: -1762.359 where: short stacking energy: -734.837 Base-Backbone interact. energy: 0.076 local terms energy: -727.380919 where: bonds (distance) C4'-P energy: -133.694 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -160.995 flat angles P-C4'-P energy: -88.451 tors. eta vs tors. theta energy: -214.450 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2357.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.117400 (E_RNA) where: Base-Base interactions energy: -1633.853 where: short stacking energy: -681.659 Base-Backbone interact. energy: -1.881 local terms energy: -725.383443 where: bonds (distance) C4'-P energy: -137.331 bonds (distance) P-C4' energy: -130.008 flat angles C4'-P-C4' energy: -165.290 flat angles P-C4'-P energy: -99.562 tors. eta vs tors. theta energy: -193.193 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2325.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.429592 (E_RNA) where: Base-Base interactions energy: -1618.683 where: short stacking energy: -696.881 Base-Backbone interact. energy: 0.729 local terms energy: -709.475788 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -125.880 flat angles C4'-P-C4' energy: -156.582 flat angles P-C4'-P energy: -92.438 tors. eta vs tors. theta energy: -213.399 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2155.370353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.370353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.381415 (E_RNA) where: Base-Base interactions energy: -1508.060 where: short stacking energy: -609.222 Base-Backbone interact. energy: -3.423 local terms energy: -656.898327 where: bonds (distance) C4'-P energy: -137.534 bonds (distance) P-C4' energy: -109.272 flat angles C4'-P-C4' energy: -150.600 flat angles P-C4'-P energy: -91.979 tors. eta vs tors. theta energy: -167.514 Dist. restrs. and SS energy: 13.011 (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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2162.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.296435 (E_RNA) where: Base-Base interactions energy: -1513.846 where: short stacking energy: -625.572 Base-Backbone interact. energy: 1.345 local terms energy: -656.795738 where: bonds (distance) C4'-P energy: -116.973 bonds (distance) P-C4' energy: -118.092 flat angles C4'-P-C4' energy: -150.353 flat angles P-C4'-P energy: -89.727 tors. eta vs tors. theta energy: -181.651 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2009.000892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.000892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.890854 (E_RNA) where: Base-Base interactions energy: -1448.715 where: short stacking energy: -559.867 Base-Backbone interact. energy: 6.659 local terms energy: -570.834801 where: bonds (distance) C4'-P energy: -92.196 bonds (distance) P-C4' energy: -111.853 flat angles C4'-P-C4' energy: -137.968 flat angles P-C4'-P energy: -98.476 tors. eta vs tors. theta energy: -130.341 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1947.843348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.843348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.975420 (E_RNA) where: Base-Base interactions energy: -1370.996 where: short stacking energy: -558.451 Base-Backbone interact. energy: -2.277 local terms energy: -581.701742 where: bonds (distance) C4'-P energy: -113.865 bonds (distance) P-C4' energy: -112.110 flat angles C4'-P-C4' energy: -128.339 flat angles P-C4'-P energy: -84.920 tors. eta vs tors. theta energy: -142.468 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2733.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.506056 (E_RNA) where: Base-Base interactions energy: -1862.983 where: short stacking energy: -801.440 Base-Backbone interact. energy: -2.433 local terms energy: -872.090788 where: bonds (distance) C4'-P energy: -156.853 bonds (distance) P-C4' energy: -156.371 flat angles C4'-P-C4' energy: -184.121 flat angles P-C4'-P energy: -134.513 tors. eta vs tors. theta energy: -240.233 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2640.660511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.172005 (E_RNA) where: Base-Base interactions energy: -1818.611 where: short stacking energy: -776.540 Base-Backbone interact. energy: -6.143 local terms energy: -819.417439 where: bonds (distance) C4'-P energy: -140.964 bonds (distance) P-C4' energy: -162.463 flat angles C4'-P-C4' energy: -169.739 flat angles P-C4'-P energy: -113.416 tors. eta vs tors. theta energy: -232.836 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2562.661939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.661939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.810797 (E_RNA) where: Base-Base interactions energy: -1767.938 where: short stacking energy: -762.635 Base-Backbone interact. energy: -0.631 local terms energy: -800.241979 where: bonds (distance) C4'-P energy: -150.847 bonds (distance) P-C4' energy: -144.920 flat angles C4'-P-C4' energy: -173.108 flat angles P-C4'-P energy: -102.601 tors. eta vs tors. theta energy: -228.766 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2502.449870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.449870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.005992 (E_RNA) where: Base-Base interactions energy: -1733.216 where: short stacking energy: -709.710 Base-Backbone interact. energy: -2.384 local terms energy: -770.405338 where: bonds (distance) C4'-P energy: -130.493 bonds (distance) P-C4' energy: -136.476 flat angles C4'-P-C4' energy: -179.748 flat angles P-C4'-P energy: -109.550 tors. eta vs tors. theta energy: -214.138 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2401.855167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.855167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.819328 (E_RNA) where: Base-Base interactions energy: -1657.559 where: short stacking energy: -703.043 Base-Backbone interact. energy: -1.755 local terms energy: -745.505020 where: bonds (distance) C4'-P energy: -140.877 bonds (distance) P-C4' energy: -128.066 flat angles C4'-P-C4' energy: -160.487 flat angles P-C4'-P energy: -103.282 tors. eta vs tors. theta energy: -212.794 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2316.941681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.941681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.976198 (E_RNA) where: Base-Base interactions energy: -1622.749 where: short stacking energy: -685.420 Base-Backbone interact. energy: -1.938 local terms energy: -694.290017 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -136.101 flat angles C4'-P-C4' energy: -142.789 flat angles P-C4'-P energy: -112.865 tors. eta vs tors. theta energy: -188.656 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2211.405633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.405633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.159463 (E_RNA) where: Base-Base interactions energy: -1533.352 where: short stacking energy: -634.664 Base-Backbone interact. energy: -1.847 local terms energy: -681.960451 where: bonds (distance) C4'-P energy: -117.334 bonds (distance) P-C4' energy: -129.887 flat angles C4'-P-C4' energy: -154.287 flat angles P-C4'-P energy: -89.554 tors. eta vs tors. theta energy: -190.898 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2146.499101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.499101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.507137 (E_RNA) where: Base-Base interactions energy: -1503.175 where: short stacking energy: -608.716 Base-Backbone interact. energy: -3.600 local terms energy: -652.732057 where: bonds (distance) C4'-P energy: -131.880 bonds (distance) P-C4' energy: -117.181 flat angles C4'-P-C4' energy: -160.227 flat angles P-C4'-P energy: -74.355 tors. eta vs tors. theta energy: -169.089 Dist. restrs. and SS energy: 13.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2026.015573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.015573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.365654 (E_RNA) where: Base-Base interactions energy: -1389.061 where: short stacking energy: -550.779 Base-Backbone interact. energy: -2.902 local terms energy: -637.403084 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -142.380 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -84.873 tors. eta vs tors. theta energy: -159.378 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1917.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.003110 (E_RNA) where: Base-Base interactions energy: -1362.269 where: short stacking energy: -549.911 Base-Backbone interact. energy: -0.562 local terms energy: -560.172804 where: bonds (distance) C4'-P energy: -112.959 bonds (distance) P-C4' energy: -116.372 flat angles C4'-P-C4' energy: -122.990 flat angles P-C4'-P energy: -74.334 tors. eta vs tors. theta energy: -133.517 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2720.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.679543 (E_RNA) where: Base-Base interactions energy: -1866.772 where: short stacking energy: -798.430 Base-Backbone interact. energy: -1.830 local terms energy: -857.077570 where: bonds (distance) C4'-P energy: -157.645 bonds (distance) P-C4' energy: -153.760 flat angles C4'-P-C4' energy: -184.826 flat angles P-C4'-P energy: -118.074 tors. eta vs tors. theta energy: -242.772 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2646.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.776317 (E_RNA) where: Base-Base interactions energy: -1834.792 where: short stacking energy: -794.394 Base-Backbone interact. energy: -5.153 local terms energy: -810.831035 where: bonds (distance) C4'-P energy: -138.441 bonds (distance) P-C4' energy: -134.825 flat angles C4'-P-C4' energy: -184.082 flat angles P-C4'-P energy: -122.596 tors. eta vs tors. theta energy: -230.887 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2574.296675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.296675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.021540 (E_RNA) where: Base-Base interactions energy: -1789.827 where: short stacking energy: -765.151 Base-Backbone interact. energy: -3.962 local terms energy: -783.232982 where: bonds (distance) C4'-P energy: -136.890 bonds (distance) P-C4' energy: -137.244 flat angles C4'-P-C4' energy: -169.200 flat angles P-C4'-P energy: -115.550 tors. eta vs tors. theta energy: -224.350 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: 129 Temperature: 1.050000 Total energy: -2487.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.782049 (E_RNA) where: Base-Base interactions energy: -1724.580 where: short stacking energy: -715.498 Base-Backbone interact. energy: -1.183 local terms energy: -765.018346 where: bonds (distance) C4'-P energy: -132.504 bonds (distance) P-C4' energy: -150.864 flat angles C4'-P-C4' energy: -156.226 flat angles P-C4'-P energy: -112.237 tors. eta vs tors. theta energy: -213.188 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2419.614105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.614105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.801379 (E_RNA) where: Base-Base interactions energy: -1654.038 where: short stacking energy: -709.513 Base-Backbone interact. energy: 1.220 local terms energy: -770.983783 where: bonds (distance) C4'-P energy: -140.030 bonds (distance) P-C4' energy: -150.235 flat angles C4'-P-C4' energy: -155.744 flat angles P-C4'-P energy: -110.007 tors. eta vs tors. theta energy: -214.967 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2269.799986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.799986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.925667 (E_RNA) where: Base-Base interactions energy: -1558.425 where: short stacking energy: -665.184 Base-Backbone interact. energy: -1.452 local terms energy: -713.049637 where: bonds (distance) C4'-P energy: -131.406 bonds (distance) P-C4' energy: -125.907 flat angles C4'-P-C4' energy: -162.250 flat angles P-C4'-P energy: -108.385 tors. eta vs tors. theta energy: -185.102 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2273.542783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.281256 (E_RNA) where: Base-Base interactions energy: -1580.131 where: short stacking energy: -656.451 Base-Backbone interact. energy: 1.085 local terms energy: -698.235273 where: bonds (distance) C4'-P energy: -114.243 bonds (distance) P-C4' energy: -129.232 flat angles C4'-P-C4' energy: -154.444 flat angles P-C4'-P energy: -102.430 tors. eta vs tors. theta energy: -197.887 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2106.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.955972 (E_RNA) where: Base-Base interactions energy: -1422.056 where: short stacking energy: -584.207 Base-Backbone interact. energy: -2.490 local terms energy: -685.410146 where: bonds (distance) C4'-P energy: -126.981 bonds (distance) P-C4' energy: -134.090 flat angles C4'-P-C4' energy: -160.207 flat angles P-C4'-P energy: -106.748 tors. eta vs tors. theta energy: -157.383 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1980.000951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.000951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.882185 (E_RNA) where: Base-Base interactions energy: -1426.280 where: short stacking energy: -551.928 Base-Backbone interact. energy: -2.473 local terms energy: -558.128771 where: bonds (distance) C4'-P energy: -104.864 bonds (distance) P-C4' energy: -102.967 flat angles C4'-P-C4' energy: -115.812 flat angles P-C4'-P energy: -91.341 tors. eta vs tors. theta energy: -143.144 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1926.660745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.660745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.364555 (E_RNA) where: Base-Base interactions energy: -1347.124 where: short stacking energy: -549.898 Base-Backbone interact. energy: -1.514 local terms energy: -583.725982 where: bonds (distance) C4'-P energy: -116.258 bonds (distance) P-C4' energy: -116.106 flat angles C4'-P-C4' energy: -111.986 flat angles P-C4'-P energy: -87.633 tors. eta vs tors. theta energy: -151.743 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2716.419618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.419618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.876501 (E_RNA) where: Base-Base interactions energy: -1859.234 where: short stacking energy: -813.338 Base-Backbone interact. energy: -4.558 local terms energy: -859.084312 where: bonds (distance) C4'-P energy: -152.532 bonds (distance) P-C4' energy: -159.036 flat angles C4'-P-C4' energy: -172.847 flat angles P-C4'-P energy: -124.709 tors. eta vs tors. theta energy: -249.961 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2664.880376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.880376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.900268 (E_RNA) where: Base-Base interactions energy: -1816.502 where: short stacking energy: -821.529 Base-Backbone interact. energy: -4.201 local terms energy: -851.197507 where: bonds (distance) C4'-P energy: -152.491 bonds (distance) P-C4' energy: -152.423 flat angles C4'-P-C4' energy: -184.832 flat angles P-C4'-P energy: -115.006 tors. eta vs tors. theta energy: -246.446 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2563.934140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.934140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.853705 (E_RNA) where: Base-Base interactions energy: -1753.677 where: short stacking energy: -743.013 Base-Backbone interact. energy: -4.491 local terms energy: -809.686123 where: bonds (distance) C4'-P energy: -152.201 bonds (distance) P-C4' energy: -141.698 flat angles C4'-P-C4' energy: -164.081 flat angles P-C4'-P energy: -116.977 tors. eta vs tors. theta energy: -234.729 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2473.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.168686 (E_RNA) where: Base-Base interactions energy: -1715.100 where: short stacking energy: -714.592 Base-Backbone interact. energy: -0.586 local terms energy: -762.482919 where: bonds (distance) C4'-P energy: -135.985 bonds (distance) P-C4' energy: -143.686 flat angles C4'-P-C4' energy: -164.780 flat angles P-C4'-P energy: -96.224 tors. eta vs tors. theta energy: -221.807 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2363.122978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.122978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.292753 (E_RNA) where: Base-Base interactions energy: -1653.012 where: short stacking energy: -695.886 Base-Backbone interact. energy: -2.384 local terms energy: -713.896523 where: bonds (distance) C4'-P energy: -128.444 bonds (distance) P-C4' energy: -132.291 flat angles C4'-P-C4' energy: -156.806 flat angles P-C4'-P energy: -88.616 tors. eta vs tors. theta energy: -207.740 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2263.333882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.340085 (E_RNA) where: Base-Base interactions energy: -1570.727 where: short stacking energy: -656.051 Base-Backbone interact. energy: -3.385 local terms energy: -692.228381 where: bonds (distance) C4'-P energy: -103.961 bonds (distance) P-C4' energy: -135.641 flat angles C4'-P-C4' energy: -159.699 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -204.945 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2261.992897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.992897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.518229 (E_RNA) where: Base-Base interactions energy: -1568.272 where: short stacking energy: -633.705 Base-Backbone interact. energy: -2.571 local terms energy: -694.675100 where: bonds (distance) C4'-P energy: -118.042 bonds (distance) P-C4' energy: -130.205 flat angles C4'-P-C4' energy: -152.459 flat angles P-C4'-P energy: -99.744 tors. eta vs tors. theta energy: -194.225 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2065.248354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.248354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.343022 (E_RNA) where: Base-Base interactions energy: -1421.559 where: short stacking energy: -589.191 Base-Backbone interact. energy: -1.589 local terms energy: -645.195474 where: bonds (distance) C4'-P energy: -120.459 bonds (distance) P-C4' energy: -131.493 flat angles C4'-P-C4' energy: -141.867 flat angles P-C4'-P energy: -92.545 tors. eta vs tors. theta energy: -158.831 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: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1983.381876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.381876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.136746 (E_RNA) where: Base-Base interactions energy: -1404.993 where: short stacking energy: -532.840 Base-Backbone interact. energy: 4.262 local terms energy: -589.405407 where: bonds (distance) C4'-P energy: -120.908 bonds (distance) P-C4' energy: -108.053 flat angles C4'-P-C4' energy: -125.962 flat angles P-C4'-P energy: -90.817 tors. eta vs tors. theta energy: -143.666 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1960.446553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.437839 (E_RNA) where: Base-Base interactions energy: -1345.037 where: short stacking energy: -561.903 Base-Backbone interact. energy: -3.770 local terms energy: -621.630437 where: bonds (distance) C4'-P energy: -135.529 bonds (distance) P-C4' energy: -123.896 flat angles C4'-P-C4' energy: -132.738 flat angles P-C4'-P energy: -99.490 tors. eta vs tors. theta energy: -129.978 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2732.744507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.744507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.281171 (E_RNA) where: Base-Base interactions energy: -1888.727 where: short stacking energy: -799.604 Base-Backbone interact. energy: -3.090 local terms energy: -845.463560 where: bonds (distance) C4'-P energy: -138.448 bonds (distance) P-C4' energy: -152.051 flat angles C4'-P-C4' energy: -182.591 flat angles P-C4'-P energy: -124.622 tors. eta vs tors. theta energy: -247.752 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2661.742694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.742694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.199003 (E_RNA) where: Base-Base interactions energy: -1855.857 where: short stacking energy: -807.535 Base-Backbone interact. energy: -3.370 local terms energy: -807.971938 where: bonds (distance) C4'-P energy: -146.739 bonds (distance) P-C4' energy: -155.606 flat angles C4'-P-C4' energy: -163.473 flat angles P-C4'-P energy: -106.064 tors. eta vs tors. theta energy: -236.089 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2576.278595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.278595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.110490 (E_RNA) where: Base-Base interactions energy: -1787.026 where: short stacking energy: -776.400 Base-Backbone interact. energy: -6.165 local terms energy: -784.918861 where: bonds (distance) C4'-P energy: -126.293 bonds (distance) P-C4' energy: -153.848 flat angles C4'-P-C4' energy: -174.613 flat angles P-C4'-P energy: -99.721 tors. eta vs tors. theta energy: -230.443 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2486.237654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.237654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.172882 (E_RNA) where: Base-Base interactions energy: -1743.848 where: short stacking energy: -740.579 Base-Backbone interact. energy: -2.784 local terms energy: -745.540839 where: bonds (distance) C4'-P energy: -118.243 bonds (distance) P-C4' energy: -145.895 flat angles C4'-P-C4' energy: -159.711 flat angles P-C4'-P energy: -105.932 tors. eta vs tors. theta energy: -215.760 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2425.083655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.083655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.953457 (E_RNA) where: Base-Base interactions energy: -1678.933 where: short stacking energy: -687.715 Base-Backbone interact. energy: -3.507 local terms energy: -747.512479 where: bonds (distance) C4'-P energy: -131.201 bonds (distance) P-C4' energy: -147.629 flat angles C4'-P-C4' energy: -154.115 flat angles P-C4'-P energy: -98.999 tors. eta vs tors. theta energy: -215.568 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2305.331379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.331379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.349314 (E_RNA) where: Base-Base interactions energy: -1586.551 where: short stacking energy: -671.992 Base-Backbone interact. energy: -4.278 local terms energy: -718.520274 where: bonds (distance) C4'-P energy: -119.719 bonds (distance) P-C4' energy: -142.575 flat angles C4'-P-C4' energy: -167.927 flat angles P-C4'-P energy: -97.274 tors. eta vs tors. theta energy: -191.025 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2251.524302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.524302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.381335 (E_RNA) where: Base-Base interactions energy: -1568.524 where: short stacking energy: -644.850 Base-Backbone interact. energy: 7.089 local terms energy: -692.947203 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -151.275 flat angles P-C4'-P energy: -108.882 tors. eta vs tors. theta energy: -188.190 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2107.004038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.004038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.630312 (E_RNA) where: Base-Base interactions energy: -1479.752 where: short stacking energy: -591.811 Base-Backbone interact. energy: -0.592 local terms energy: -629.286504 where: bonds (distance) C4'-P energy: -105.976 bonds (distance) P-C4' energy: -127.478 flat angles C4'-P-C4' energy: -152.154 flat angles P-C4'-P energy: -75.007 tors. eta vs tors. theta energy: -168.672 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2060.538458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.165241 (E_RNA) where: Base-Base interactions energy: -1468.229 where: short stacking energy: -600.534 Base-Backbone interact. energy: -2.998 local terms energy: -592.938710 where: bonds (distance) C4'-P energy: -114.718 bonds (distance) P-C4' energy: -104.898 flat angles C4'-P-C4' energy: -138.363 flat angles P-C4'-P energy: -82.237 tors. eta vs tors. theta energy: -152.722 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1938.446072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.446072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.875698 (E_RNA) where: Base-Base interactions energy: -1344.848 where: short stacking energy: -540.134 Base-Backbone interact. energy: -2.026 local terms energy: -603.001594 where: bonds (distance) C4'-P energy: -106.695 bonds (distance) P-C4' energy: -126.163 flat angles C4'-P-C4' energy: -121.185 flat angles P-C4'-P energy: -99.107 tors. eta vs tors. theta energy: -149.851 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2770.033870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.033870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.310348 (E_RNA) where: Base-Base interactions energy: -1917.129 where: short stacking energy: -848.194 Base-Backbone interact. energy: -1.686 local terms energy: -857.495006 where: bonds (distance) C4'-P energy: -156.193 bonds (distance) P-C4' energy: -163.747 flat angles C4'-P-C4' energy: -174.803 flat angles P-C4'-P energy: -105.816 tors. eta vs tors. theta energy: -256.936 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2664.799099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.799099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.853503 (E_RNA) where: Base-Base interactions energy: -1856.455 where: short stacking energy: -809.324 Base-Backbone interact. energy: -1.480 local terms energy: -812.918930 where: bonds (distance) C4'-P energy: -140.151 bonds (distance) P-C4' energy: -154.468 flat angles C4'-P-C4' energy: -173.163 flat angles P-C4'-P energy: -99.324 tors. eta vs tors. theta energy: -245.814 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2596.647132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.647132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.000588 (E_RNA) where: Base-Base interactions energy: -1825.350 where: short stacking energy: -794.292 Base-Backbone interact. energy: -2.454 local terms energy: -774.196779 where: bonds (distance) C4'-P energy: -130.904 bonds (distance) P-C4' energy: -137.604 flat angles C4'-P-C4' energy: -173.551 flat angles P-C4'-P energy: -95.985 tors. eta vs tors. theta energy: -236.153 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2514.305572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.305572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.432411 (E_RNA) where: Base-Base interactions energy: -1734.048 where: short stacking energy: -729.795 Base-Backbone interact. energy: 0.054 local terms energy: -786.437763 where: bonds (distance) C4'-P energy: -141.059 bonds (distance) P-C4' energy: -144.714 flat angles C4'-P-C4' energy: -178.682 flat angles P-C4'-P energy: -109.048 tors. eta vs tors. theta energy: -212.935 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2388.373121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.373121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.156272 (E_RNA) where: Base-Base interactions energy: -1648.530 where: short stacking energy: -696.083 Base-Backbone interact. energy: -0.764 local terms energy: -742.862221 where: bonds (distance) C4'-P energy: -144.863 bonds (distance) P-C4' energy: -142.708 flat angles C4'-P-C4' energy: -148.660 flat angles P-C4'-P energy: -104.150 tors. eta vs tors. theta energy: -202.481 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2286.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.779311 (E_RNA) where: Base-Base interactions energy: -1595.974 where: short stacking energy: -688.684 Base-Backbone interact. energy: -0.654 local terms energy: -691.150708 where: bonds (distance) C4'-P energy: -108.387 bonds (distance) P-C4' energy: -139.529 flat angles C4'-P-C4' energy: -150.135 flat angles P-C4'-P energy: -90.056 tors. eta vs tors. theta energy: -203.044 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2275.543495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.543495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.105403 (E_RNA) where: Base-Base interactions energy: -1583.747 where: short stacking energy: -657.281 Base-Backbone interact. energy: 4.510 local terms energy: -698.868566 where: bonds (distance) C4'-P energy: -139.452 bonds (distance) P-C4' energy: -126.433 flat angles C4'-P-C4' energy: -140.681 flat angles P-C4'-P energy: -112.697 tors. eta vs tors. theta energy: -179.606 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2113.297146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.297146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.999271 (E_RNA) where: Base-Base interactions energy: -1460.829 where: short stacking energy: -585.938 Base-Backbone interact. energy: -1.678 local terms energy: -655.492541 where: bonds (distance) C4'-P energy: -116.768 bonds (distance) P-C4' energy: -139.963 flat angles C4'-P-C4' energy: -134.413 flat angles P-C4'-P energy: -88.781 tors. eta vs tors. theta energy: -175.567 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2010.901176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.901176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.938385 (E_RNA) where: Base-Base interactions energy: -1395.205 where: short stacking energy: -552.178 Base-Backbone interact. energy: -2.538 local terms energy: -624.195296 where: bonds (distance) C4'-P energy: -120.356 bonds (distance) P-C4' energy: -121.645 flat angles C4'-P-C4' energy: -143.043 flat angles P-C4'-P energy: -73.745 tors. eta vs tors. theta energy: -165.406 Dist. restrs. and SS energy: 11.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1962.237087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.237087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.859315 (E_RNA) where: Base-Base interactions energy: -1363.579 where: short stacking energy: -542.779 Base-Backbone interact. energy: -1.498 local terms energy: -601.782683 where: bonds (distance) C4'-P energy: -115.776 bonds (distance) P-C4' energy: -125.715 flat angles C4'-P-C4' energy: -135.210 flat angles P-C4'-P energy: -87.750 tors. eta vs tors. theta energy: -137.332 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2758.494104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.494104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.012499 (E_RNA) where: Base-Base interactions energy: -1933.584 where: short stacking energy: -841.457 Base-Backbone interact. energy: -0.091 local terms energy: -827.336910 where: bonds (distance) C4'-P energy: -130.243 bonds (distance) P-C4' energy: -156.199 flat angles C4'-P-C4' energy: -179.037 flat angles P-C4'-P energy: -110.340 tors. eta vs tors. theta energy: -251.517 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2662.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.395521 (E_RNA) where: Base-Base interactions energy: -1839.029 where: short stacking energy: -828.832 Base-Backbone interact. energy: -7.790 local terms energy: -822.577384 where: bonds (distance) C4'-P energy: -135.034 bonds (distance) P-C4' energy: -150.179 flat angles C4'-P-C4' energy: -172.037 flat angles P-C4'-P energy: -122.624 tors. eta vs tors. theta energy: -242.703 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: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2591.372653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.372653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.168876 (E_RNA) where: Base-Base interactions energy: -1784.428 where: short stacking energy: -783.606 Base-Backbone interact. energy: -1.679 local terms energy: -810.061907 where: bonds (distance) C4'-P energy: -146.192 bonds (distance) P-C4' energy: -145.029 flat angles C4'-P-C4' energy: -172.415 flat angles P-C4'-P energy: -116.934 tors. eta vs tors. theta energy: -229.492 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: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2493.803007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.803007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.128209 (E_RNA) where: Base-Base interactions energy: -1727.314 where: short stacking energy: -734.421 Base-Backbone interact. energy: -4.166 local terms energy: -765.648076 where: bonds (distance) C4'-P energy: -137.125 bonds (distance) P-C4' energy: -133.695 flat angles C4'-P-C4' energy: -156.273 flat angles P-C4'-P energy: -109.610 tors. eta vs tors. theta energy: -228.944 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2372.683223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.683223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.114396 (E_RNA) where: Base-Base interactions energy: -1669.109 where: short stacking energy: -715.598 Base-Backbone interact. energy: -0.773 local terms energy: -705.231896 where: bonds (distance) C4'-P energy: -114.978 bonds (distance) P-C4' energy: -131.303 flat angles C4'-P-C4' energy: -147.903 flat angles P-C4'-P energy: -96.688 tors. eta vs tors. theta energy: -214.360 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2299.301846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.301846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.401244 (E_RNA) where: Base-Base interactions energy: -1558.664 where: short stacking energy: -665.238 Base-Backbone interact. energy: -2.721 local terms energy: -741.015691 where: bonds (distance) C4'-P energy: -133.819 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -158.113 flat angles P-C4'-P energy: -111.864 tors. eta vs tors. theta energy: -207.054 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2234.604784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.604784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.591076 (E_RNA) where: Base-Base interactions energy: -1549.571 where: short stacking energy: -621.631 Base-Backbone interact. energy: -5.656 local terms energy: -681.363913 where: bonds (distance) C4'-P energy: -110.496 bonds (distance) P-C4' energy: -139.020 flat angles C4'-P-C4' energy: -153.041 flat angles P-C4'-P energy: -99.992 tors. eta vs tors. theta energy: -178.815 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2144.119161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.119161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.495090 (E_RNA) where: Base-Base interactions energy: -1504.807 where: short stacking energy: -602.396 Base-Backbone interact. energy: 6.281 local terms energy: -648.969577 where: bonds (distance) C4'-P energy: -121.493 bonds (distance) P-C4' energy: -126.723 flat angles C4'-P-C4' energy: -147.540 flat angles P-C4'-P energy: -91.111 tors. eta vs tors. theta energy: -162.103 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1989.481744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.481744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.662126 (E_RNA) where: Base-Base interactions energy: -1394.164 where: short stacking energy: -568.873 Base-Backbone interact. energy: -3.649 local terms energy: -596.848872 where: bonds (distance) C4'-P energy: -110.340 bonds (distance) P-C4' energy: -132.569 flat angles C4'-P-C4' energy: -112.627 flat angles P-C4'-P energy: -95.502 tors. eta vs tors. theta energy: -145.812 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1876.762073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.762073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.310776 (E_RNA) where: Base-Base interactions energy: -1289.041 where: short stacking energy: -489.573 Base-Backbone interact. energy: -2.350 local terms energy: -596.919394 where: bonds (distance) C4'-P energy: -132.884 bonds (distance) P-C4' energy: -114.222 flat angles C4'-P-C4' energy: -140.915 flat angles P-C4'-P energy: -75.419 tors. eta vs tors. theta energy: -133.479 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2719.711201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.711201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.158852 (E_RNA) where: Base-Base interactions energy: -1863.181 where: short stacking energy: -828.414 Base-Backbone interact. energy: -4.947 local terms energy: -856.031199 where: bonds (distance) C4'-P energy: -157.146 bonds (distance) P-C4' energy: -152.234 flat angles C4'-P-C4' energy: -178.283 flat angles P-C4'-P energy: -121.109 tors. eta vs tors. theta energy: -247.259 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: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2659.347913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.347913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.792155 (E_RNA) where: Base-Base interactions energy: -1849.192 where: short stacking energy: -814.272 Base-Backbone interact. energy: 1.120 local terms energy: -812.720524 where: bonds (distance) C4'-P energy: -145.860 bonds (distance) P-C4' energy: -133.650 flat angles C4'-P-C4' energy: -171.575 flat angles P-C4'-P energy: -115.382 tors. eta vs tors. theta energy: -246.253 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2576.407863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.407863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.309632 (E_RNA) where: Base-Base interactions energy: -1758.014 where: short stacking energy: -760.129 Base-Backbone interact. energy: -2.965 local terms energy: -819.330412 where: bonds (distance) C4'-P energy: -150.931 bonds (distance) P-C4' energy: -151.479 flat angles C4'-P-C4' energy: -181.571 flat angles P-C4'-P energy: -114.928 tors. eta vs tors. theta energy: -220.421 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2459.179036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.179036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.811816 (E_RNA) where: Base-Base interactions energy: -1722.283 where: short stacking energy: -749.132 Base-Backbone interact. energy: 1.194 local terms energy: -742.723053 where: bonds (distance) C4'-P energy: -112.207 bonds (distance) P-C4' energy: -150.301 flat angles C4'-P-C4' energy: -159.531 flat angles P-C4'-P energy: -102.893 tors. eta vs tors. theta energy: -217.792 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2368.697428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.697428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.688040 (E_RNA) where: Base-Base interactions energy: -1622.116 where: short stacking energy: -710.812 Base-Backbone interact. energy: -0.402 local terms energy: -750.170230 where: bonds (distance) C4'-P energy: -136.943 bonds (distance) P-C4' energy: -145.976 flat angles C4'-P-C4' energy: -163.287 flat angles P-C4'-P energy: -100.676 tors. eta vs tors. theta energy: -203.288 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2256.790647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.164298 (E_RNA) where: Base-Base interactions energy: -1570.603 where: short stacking energy: -642.177 Base-Backbone interact. energy: 1.130 local terms energy: -689.691205 where: bonds (distance) C4'-P energy: -134.621 bonds (distance) P-C4' energy: -123.433 flat angles C4'-P-C4' energy: -160.810 flat angles P-C4'-P energy: -78.612 tors. eta vs tors. theta energy: -192.215 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2226.537010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.537010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.237524 (E_RNA) where: Base-Base interactions energy: -1549.561 where: short stacking energy: -630.556 Base-Backbone interact. energy: -3.552 local terms energy: -679.125222 where: bonds (distance) C4'-P energy: -102.882 bonds (distance) P-C4' energy: -125.168 flat angles C4'-P-C4' energy: -155.491 flat angles P-C4'-P energy: -105.838 tors. eta vs tors. theta energy: -189.746 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2148.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.910801 (E_RNA) where: Base-Base interactions energy: -1512.262 where: short stacking energy: -621.102 Base-Backbone interact. energy: -0.292 local terms energy: -639.356035 where: bonds (distance) C4'-P energy: -134.902 bonds (distance) P-C4' energy: -121.901 flat angles C4'-P-C4' energy: -135.729 flat angles P-C4'-P energy: -74.976 tors. eta vs tors. theta energy: -171.849 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2046.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.197241 (E_RNA) where: Base-Base interactions energy: -1447.333 where: short stacking energy: -570.790 Base-Backbone interact. energy: -0.082 local terms energy: -604.782519 where: bonds (distance) C4'-P energy: -122.700 bonds (distance) P-C4' energy: -110.844 flat angles C4'-P-C4' energy: -135.610 flat angles P-C4'-P energy: -86.430 tors. eta vs tors. theta energy: -149.199 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1923.512693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.512693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.419373 (E_RNA) where: Base-Base interactions energy: -1339.290 where: short stacking energy: -518.265 Base-Backbone interact. energy: -1.642 local terms energy: -591.488084 where: bonds (distance) C4'-P energy: -116.065 bonds (distance) P-C4' energy: -119.046 flat angles C4'-P-C4' energy: -126.493 flat angles P-C4'-P energy: -103.611 tors. eta vs tors. theta energy: -126.273 Dist. restrs. and SS energy: 8.907 (S_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: 135 Temperature: 0.900000 Total energy: -2729.909617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.909617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.626942 (E_RNA) where: Base-Base interactions energy: -1889.555 where: short stacking energy: -809.207 Base-Backbone interact. energy: -5.155 local terms energy: -840.917672 where: bonds (distance) C4'-P energy: -142.074 bonds (distance) P-C4' energy: -141.813 flat angles C4'-P-C4' energy: -185.416 flat angles P-C4'-P energy: -132.143 tors. eta vs tors. theta energy: -239.472 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: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2634.421794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.421794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.817483 (E_RNA) where: Base-Base interactions energy: -1830.228 where: short stacking energy: -798.272 Base-Backbone interact. energy: -3.485 local terms energy: -806.105153 where: bonds (distance) C4'-P energy: -140.267 bonds (distance) P-C4' energy: -143.050 flat angles C4'-P-C4' energy: -170.388 flat angles P-C4'-P energy: -113.002 tors. eta vs tors. theta energy: -239.398 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2601.452938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.452938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.728284 (E_RNA) where: Base-Base interactions energy: -1798.779 where: short stacking energy: -770.289 Base-Backbone interact. energy: -4.388 local terms energy: -801.562072 where: bonds (distance) C4'-P energy: -137.963 bonds (distance) P-C4' energy: -141.185 flat angles C4'-P-C4' energy: -174.791 flat angles P-C4'-P energy: -122.580 tors. eta vs tors. theta energy: -225.044 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2446.398538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.398538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.971130 (E_RNA) where: Base-Base interactions energy: -1677.013 where: short stacking energy: -721.520 Base-Backbone interact. energy: -1.065 local terms energy: -771.892698 where: bonds (distance) C4'-P energy: -129.329 bonds (distance) P-C4' energy: -147.791 flat angles C4'-P-C4' energy: -170.551 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -214.627 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2365.180295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.180295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.857880 (E_RNA) where: Base-Base interactions energy: -1630.810 where: short stacking energy: -651.075 Base-Backbone interact. energy: -0.862 local terms energy: -737.186169 where: bonds (distance) C4'-P energy: -123.704 bonds (distance) P-C4' energy: -137.700 flat angles C4'-P-C4' energy: -161.956 flat angles P-C4'-P energy: -113.208 tors. eta vs tors. theta energy: -200.619 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2284.227467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.227467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.849544 (E_RNA) where: Base-Base interactions energy: -1564.952 where: short stacking energy: -670.482 Base-Backbone interact. energy: -1.334 local terms energy: -721.563507 where: bonds (distance) C4'-P energy: -149.117 bonds (distance) P-C4' energy: -125.858 flat angles C4'-P-C4' energy: -152.558 flat angles P-C4'-P energy: -92.439 tors. eta vs tors. theta energy: -201.592 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2236.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.257128 (E_RNA) where: Base-Base interactions energy: -1541.170 where: short stacking energy: -623.204 Base-Backbone interact. energy: -2.161 local terms energy: -697.925515 where: bonds (distance) C4'-P energy: -132.071 bonds (distance) P-C4' energy: -121.739 flat angles C4'-P-C4' energy: -152.727 flat angles P-C4'-P energy: -104.848 tors. eta vs tors. theta energy: -186.540 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2112.242620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.242620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.234999 (E_RNA) where: Base-Base interactions energy: -1480.019 where: short stacking energy: -617.506 Base-Backbone interact. energy: -4.121 local terms energy: -634.094498 where: bonds (distance) C4'-P energy: -121.169 bonds (distance) P-C4' energy: -115.789 flat angles C4'-P-C4' energy: -133.062 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -181.849 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2054.237250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.237250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.606034 (E_RNA) where: Base-Base interactions energy: -1444.943 where: short stacking energy: -559.904 Base-Backbone interact. energy: -2.871 local terms energy: -610.791724 where: bonds (distance) C4'-P energy: -113.214 bonds (distance) P-C4' energy: -114.289 flat angles C4'-P-C4' energy: -133.509 flat angles P-C4'-P energy: -101.405 tors. eta vs tors. theta energy: -148.375 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1938.691112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.691112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.050336 (E_RNA) where: Base-Base interactions energy: -1395.236 where: short stacking energy: -566.787 Base-Backbone interact. energy: 1.606 local terms energy: -555.420070 where: bonds (distance) C4'-P energy: -111.236 bonds (distance) P-C4' energy: -116.443 flat angles C4'-P-C4' energy: -125.886 flat angles P-C4'-P energy: -68.645 tors. eta vs tors. theta energy: -133.210 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2729.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.940568 (E_RNA) where: Base-Base interactions energy: -1868.377 where: short stacking energy: -810.137 Base-Backbone interact. energy: -2.079 local terms energy: -862.485249 where: bonds (distance) C4'-P energy: -156.656 bonds (distance) P-C4' energy: -163.139 flat angles C4'-P-C4' energy: -168.668 flat angles P-C4'-P energy: -124.822 tors. eta vs tors. theta energy: -249.200 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2631.413697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.413697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.975535 (E_RNA) where: Base-Base interactions energy: -1814.593 where: short stacking energy: -784.529 Base-Backbone interact. energy: -1.342 local terms energy: -820.041138 where: bonds (distance) C4'-P energy: -151.562 bonds (distance) P-C4' energy: -150.215 flat angles C4'-P-C4' energy: -162.838 flat angles P-C4'-P energy: -124.395 tors. eta vs tors. theta energy: -231.031 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2606.736588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.736588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.337037 (E_RNA) where: Base-Base interactions energy: -1791.598 where: short stacking energy: -755.518 Base-Backbone interact. energy: -3.512 local terms energy: -814.227341 where: bonds (distance) C4'-P energy: -159.130 bonds (distance) P-C4' energy: -154.483 flat angles C4'-P-C4' energy: -165.430 flat angles P-C4'-P energy: -102.469 tors. eta vs tors. theta energy: -232.715 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2428.856238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.856238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.025135 (E_RNA) where: Base-Base interactions energy: -1656.221 where: short stacking energy: -699.767 Base-Backbone interact. energy: -1.791 local terms energy: -777.012788 where: bonds (distance) C4'-P energy: -143.880 bonds (distance) P-C4' energy: -152.875 flat angles C4'-P-C4' energy: -160.396 flat angles P-C4'-P energy: -110.742 tors. eta vs tors. theta energy: -209.119 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2391.270692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.270692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.717796 (E_RNA) where: Base-Base interactions energy: -1666.679 where: short stacking energy: -711.378 Base-Backbone interact. energy: -1.909 local terms energy: -725.129617 where: bonds (distance) C4'-P energy: -111.743 bonds (distance) P-C4' energy: -133.384 flat angles C4'-P-C4' energy: -163.487 flat angles P-C4'-P energy: -106.979 tors. eta vs tors. theta energy: -209.536 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. 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: -2326.021219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.021219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.488137 (E_RNA) where: Base-Base interactions energy: -1591.910 where: short stacking energy: -657.389 Base-Backbone interact. energy: 4.173 local terms energy: -739.750310 where: bonds (distance) C4'-P energy: -131.224 bonds (distance) P-C4' energy: -139.603 flat angles C4'-P-C4' energy: -165.427 flat angles P-C4'-P energy: -103.012 tors. eta vs tors. theta energy: -200.484 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2213.494110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.494110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.183295 (E_RNA) where: Base-Base interactions energy: -1530.929 where: short stacking energy: -617.522 Base-Backbone interact. energy: -0.155 local terms energy: -690.099244 where: bonds (distance) C4'-P energy: -106.383 bonds (distance) P-C4' energy: -124.847 flat angles C4'-P-C4' energy: -160.987 flat angles P-C4'-P energy: -114.940 tors. eta vs tors. theta energy: -182.942 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2065.574222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.574222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.547293 (E_RNA) where: Base-Base interactions energy: -1437.652 where: short stacking energy: -575.811 Base-Backbone interact. energy: -2.997 local terms energy: -627.898287 where: bonds (distance) C4'-P energy: -121.074 bonds (distance) P-C4' energy: -130.610 flat angles C4'-P-C4' energy: -144.091 flat angles P-C4'-P energy: -86.626 tors. eta vs tors. theta energy: -145.497 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2017.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.548188 (E_RNA) where: Base-Base interactions energy: -1403.452 where: short stacking energy: -558.510 Base-Backbone interact. energy: -5.524 local terms energy: -611.572223 where: bonds (distance) C4'-P energy: -130.139 bonds (distance) P-C4' energy: -118.969 flat angles C4'-P-C4' energy: -143.117 flat angles P-C4'-P energy: -75.530 tors. eta vs tors. theta energy: -143.817 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1943.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.216581 (E_RNA) where: Base-Base interactions energy: -1342.706 where: short stacking energy: -562.566 Base-Backbone interact. energy: 0.339 local terms energy: -611.850024 where: bonds (distance) C4'-P energy: -112.061 bonds (distance) P-C4' energy: -109.928 flat angles C4'-P-C4' energy: -149.164 flat angles P-C4'-P energy: -81.486 tors. eta vs tors. theta energy: -159.211 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2733.725505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.725505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.935611 (E_RNA) where: Base-Base interactions energy: -1862.346 where: short stacking energy: -826.334 Base-Backbone interact. energy: -4.566 local terms energy: -873.023599 where: bonds (distance) C4'-P energy: -153.674 bonds (distance) P-C4' energy: -165.218 flat angles C4'-P-C4' energy: -185.563 flat angles P-C4'-P energy: -119.028 tors. eta vs tors. theta energy: -249.541 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2635.835073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.835073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.525730 (E_RNA) where: Base-Base interactions energy: -1837.290 where: short stacking energy: -783.542 Base-Backbone interact. energy: -4.283 local terms energy: -796.952196 where: bonds (distance) C4'-P energy: -147.780 bonds (distance) P-C4' energy: -136.646 flat angles C4'-P-C4' energy: -168.454 flat angles P-C4'-P energy: -119.795 tors. eta vs tors. theta energy: -224.277 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2564.413401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.413401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.902738 (E_RNA) where: Base-Base interactions energy: -1764.812 where: short stacking energy: -783.563 Base-Backbone interact. energy: -2.529 local terms energy: -801.562560 where: bonds (distance) C4'-P energy: -140.120 bonds (distance) P-C4' energy: -157.199 flat angles C4'-P-C4' energy: -169.095 flat angles P-C4'-P energy: -92.864 tors. eta vs tors. theta energy: -242.285 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2449.276700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.276700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.584860 (E_RNA) where: Base-Base interactions energy: -1724.884 where: short stacking energy: -716.612 Base-Backbone interact. energy: 2.636 local terms energy: -731.336239 where: bonds (distance) C4'-P energy: -112.551 bonds (distance) P-C4' energy: -134.325 flat angles C4'-P-C4' energy: -178.519 flat angles P-C4'-P energy: -103.334 tors. eta vs tors. theta energy: -202.607 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2397.227909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.227909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.880542 (E_RNA) where: Base-Base interactions energy: -1660.567 where: short stacking energy: -671.916 Base-Backbone interact. energy: -0.903 local terms energy: -738.409845 where: bonds (distance) C4'-P energy: -150.365 bonds (distance) P-C4' energy: -143.419 flat angles C4'-P-C4' energy: -160.781 flat angles P-C4'-P energy: -88.432 tors. eta vs tors. theta energy: -195.414 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2339.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.665465 (E_RNA) where: Base-Base interactions energy: -1613.104 where: short stacking energy: -659.901 Base-Backbone interact. energy: -2.503 local terms energy: -727.058718 where: bonds (distance) C4'-P energy: -126.990 bonds (distance) P-C4' energy: -147.796 flat angles C4'-P-C4' energy: -151.085 flat angles P-C4'-P energy: -107.094 tors. eta vs tors. theta energy: -194.094 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2181.182409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.182409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.397044 (E_RNA) where: Base-Base interactions energy: -1521.911 where: short stacking energy: -596.418 Base-Backbone interact. energy: -2.327 local terms energy: -660.158668 where: bonds (distance) C4'-P energy: -107.957 bonds (distance) P-C4' energy: -138.819 flat angles C4'-P-C4' energy: -159.940 flat angles P-C4'-P energy: -84.488 tors. eta vs tors. theta energy: -168.955 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2064.134738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.134738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.285001 (E_RNA) where: Base-Base interactions energy: -1462.592 where: short stacking energy: -563.804 Base-Backbone interact. energy: 3.321 local terms energy: -609.014102 where: bonds (distance) C4'-P energy: -88.296 bonds (distance) P-C4' energy: -133.548 flat angles C4'-P-C4' energy: -145.540 flat angles P-C4'-P energy: -102.462 tors. eta vs tors. theta energy: -139.168 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2056.020080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.020080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.683107 (E_RNA) where: Base-Base interactions energy: -1434.633 where: short stacking energy: -570.455 Base-Backbone interact. energy: -1.412 local terms energy: -622.638569 where: bonds (distance) C4'-P energy: -126.350 bonds (distance) P-C4' energy: -116.833 flat angles C4'-P-C4' energy: -127.344 flat angles P-C4'-P energy: -86.761 tors. eta vs tors. theta energy: -165.352 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1912.231975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.231975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.674531 (E_RNA) where: Base-Base interactions energy: -1359.409 where: short stacking energy: -545.240 Base-Backbone interact. energy: 3.680 local terms energy: -564.945965 where: bonds (distance) C4'-P energy: -132.308 bonds (distance) P-C4' energy: -139.609 flat angles C4'-P-C4' energy: -104.280 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -131.011 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2750.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.999000 (E_RNA) where: Base-Base interactions energy: -1901.275 where: short stacking energy: -833.951 Base-Backbone interact. energy: -5.065 local terms energy: -848.659193 where: bonds (distance) C4'-P energy: -133.994 bonds (distance) P-C4' energy: -162.835 flat angles C4'-P-C4' energy: -178.061 flat angles P-C4'-P energy: -120.949 tors. eta vs tors. theta energy: -252.819 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2645.204280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.204280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.611922 (E_RNA) where: Base-Base interactions energy: -1846.859 where: short stacking energy: -784.231 Base-Backbone interact. energy: -4.144 local terms energy: -795.609687 where: bonds (distance) C4'-P energy: -150.993 bonds (distance) P-C4' energy: -151.667 flat angles C4'-P-C4' energy: -153.565 flat angles P-C4'-P energy: -102.965 tors. eta vs tors. theta energy: -236.420 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2565.415168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.415168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.495765 (E_RNA) where: Base-Base interactions energy: -1780.343 where: short stacking energy: -761.099 Base-Backbone interact. energy: -0.978 local terms energy: -788.174801 where: bonds (distance) C4'-P energy: -128.220 bonds (distance) P-C4' energy: -143.377 flat angles C4'-P-C4' energy: -174.383 flat angles P-C4'-P energy: -115.577 tors. eta vs tors. theta energy: -226.618 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2457.251092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.251092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.498017 (E_RNA) where: Base-Base interactions energy: -1707.681 where: short stacking energy: -732.879 Base-Backbone interact. energy: -2.775 local terms energy: -752.042434 where: bonds (distance) C4'-P energy: -135.609 bonds (distance) P-C4' energy: -127.842 flat angles C4'-P-C4' energy: -161.170 flat angles P-C4'-P energy: -105.205 tors. eta vs tors. theta energy: -222.216 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2386.258678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.258678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.325497 (E_RNA) where: Base-Base interactions energy: -1667.616 where: short stacking energy: -704.357 Base-Backbone interact. energy: 1.506 local terms energy: -723.215498 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -138.744 flat angles C4'-P-C4' energy: -152.328 flat angles P-C4'-P energy: -100.389 tors. eta vs tors. theta energy: -210.536 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2278.029374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.029374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.494532 (E_RNA) where: Base-Base interactions energy: -1591.637 where: short stacking energy: -649.030 Base-Backbone interact. energy: 4.060 local terms energy: -694.917177 where: bonds (distance) C4'-P energy: -126.568 bonds (distance) P-C4' energy: -139.124 flat angles C4'-P-C4' energy: -156.788 flat angles P-C4'-P energy: -91.248 tors. eta vs tors. theta energy: -181.189 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2137.604269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.604269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.285528 (E_RNA) where: Base-Base interactions energy: -1477.902 where: short stacking energy: -598.134 Base-Backbone interact. energy: -5.821 local terms energy: -659.562540 where: bonds (distance) C4'-P energy: -127.335 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -143.275 flat angles P-C4'-P energy: -85.502 tors. eta vs tors. theta energy: -164.315 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2175.120979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.120979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.409516 (E_RNA) where: Base-Base interactions energy: -1513.604 where: short stacking energy: -625.093 Base-Backbone interact. energy: 0.309 local terms energy: -665.114271 where: bonds (distance) C4'-P energy: -122.137 bonds (distance) P-C4' energy: -136.198 flat angles C4'-P-C4' energy: -147.836 flat angles P-C4'-P energy: -84.182 tors. eta vs tors. theta energy: -174.762 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2023.957594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.957594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.352681 (E_RNA) where: Base-Base interactions energy: -1433.979 where: short stacking energy: -572.215 Base-Backbone interact. energy: 5.714 local terms energy: -599.087536 where: bonds (distance) C4'-P energy: -116.546 bonds (distance) P-C4' energy: -121.337 flat angles C4'-P-C4' energy: -133.255 flat angles P-C4'-P energy: -82.052 tors. eta vs tors. theta energy: -145.898 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: 138 Temperature: 1.350000 Total energy: -1911.556427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.556427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.905026 (E_RNA) where: Base-Base interactions energy: -1353.856 where: short stacking energy: -551.948 Base-Backbone interact. energy: 4.150 local terms energy: -570.199483 where: bonds (distance) C4'-P energy: -118.703 bonds (distance) P-C4' energy: -94.926 flat angles C4'-P-C4' energy: -134.321 flat angles P-C4'-P energy: -83.686 tors. eta vs tors. theta energy: -138.564 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2729.663788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.663788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.800825 (E_RNA) where: Base-Base interactions energy: -1870.295 where: short stacking energy: -807.252 Base-Backbone interact. energy: -3.052 local terms energy: -860.453637 where: bonds (distance) C4'-P energy: -159.322 bonds (distance) P-C4' energy: -148.734 flat angles C4'-P-C4' energy: -178.059 flat angles P-C4'-P energy: -125.279 tors. eta vs tors. theta energy: -249.059 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2670.812831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.812831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.356256 (E_RNA) where: Base-Base interactions energy: -1857.863 where: short stacking energy: -793.920 Base-Backbone interact. energy: -4.451 local terms energy: -811.042280 where: bonds (distance) C4'-P energy: -133.312 bonds (distance) P-C4' energy: -143.133 flat angles C4'-P-C4' energy: -174.608 flat angles P-C4'-P energy: -119.811 tors. eta vs tors. theta energy: -240.178 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2523.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.868521 (E_RNA) where: Base-Base interactions energy: -1719.324 where: short stacking energy: -753.586 Base-Backbone interact. energy: 0.749 local terms energy: -811.293812 where: bonds (distance) C4'-P energy: -119.068 bonds (distance) P-C4' energy: -179.062 flat angles C4'-P-C4' energy: -167.326 flat angles P-C4'-P energy: -111.306 tors. eta vs tors. theta energy: -234.532 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2470.966437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.966437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.831702 (E_RNA) where: Base-Base interactions energy: -1728.897 where: short stacking energy: -747.839 Base-Backbone interact. energy: -3.281 local terms energy: -740.654356 where: bonds (distance) C4'-P energy: -135.694 bonds (distance) P-C4' energy: -126.576 flat angles C4'-P-C4' energy: -166.894 flat angles P-C4'-P energy: -89.215 tors. eta vs tors. theta energy: -222.275 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2419.082512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.331358 (E_RNA) where: Base-Base interactions energy: -1710.390 where: short stacking energy: -716.240 Base-Backbone interact. energy: -2.460 local terms energy: -708.482299 where: bonds (distance) C4'-P energy: -119.816 bonds (distance) P-C4' energy: -118.771 flat angles C4'-P-C4' energy: -161.897 flat angles P-C4'-P energy: -99.579 tors. eta vs tors. theta energy: -208.420 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2282.208313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.208313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.443387 (E_RNA) where: Base-Base interactions energy: -1579.175 where: short stacking energy: -672.199 Base-Backbone interact. energy: -1.940 local terms energy: -707.328528 where: bonds (distance) C4'-P energy: -126.813 bonds (distance) P-C4' energy: -130.902 flat angles C4'-P-C4' energy: -155.919 flat angles P-C4'-P energy: -96.849 tors. eta vs tors. theta energy: -196.845 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2208.895165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.895165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.139619 (E_RNA) where: Base-Base interactions energy: -1553.081 where: short stacking energy: -610.612 Base-Backbone interact. energy: -3.222 local terms energy: -656.836378 where: bonds (distance) C4'-P energy: -117.901 bonds (distance) P-C4' energy: -129.570 flat angles C4'-P-C4' energy: -141.389 flat angles P-C4'-P energy: -113.250 tors. eta vs tors. theta energy: -154.727 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2142.800138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.800138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.946373 (E_RNA) where: Base-Base interactions energy: -1489.116 where: short stacking energy: -602.848 Base-Backbone interact. energy: 3.116 local terms energy: -662.946363 where: bonds (distance) C4'-P energy: -128.992 bonds (distance) P-C4' energy: -129.446 flat angles C4'-P-C4' energy: -139.957 flat angles P-C4'-P energy: -93.591 tors. eta vs tors. theta energy: -170.960 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2038.092766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.092766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.901703 (E_RNA) where: Base-Base interactions energy: -1440.823 where: short stacking energy: -570.485 Base-Backbone interact. energy: -5.859 local terms energy: -598.218854 where: bonds (distance) C4'-P energy: -125.069 bonds (distance) P-C4' energy: -111.762 flat angles C4'-P-C4' energy: -136.210 flat angles P-C4'-P energy: -83.012 tors. eta vs tors. theta energy: -142.166 Dist. restrs. and SS energy: 6.809 (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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1905.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.586990 (E_RNA) where: Base-Base interactions energy: -1365.513 where: short stacking energy: -586.351 Base-Backbone interact. energy: 5.685 local terms energy: -557.758501 where: bonds (distance) C4'-P energy: -111.789 bonds (distance) P-C4' energy: -96.103 flat angles C4'-P-C4' energy: -126.390 flat angles P-C4'-P energy: -58.130 tors. eta vs tors. theta energy: -165.347 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2715.106469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.106469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.200985 (E_RNA) where: Base-Base interactions energy: -1875.271 where: short stacking energy: -819.110 Base-Backbone interact. energy: -1.543 local terms energy: -843.387093 where: bonds (distance) C4'-P energy: -144.744 bonds (distance) P-C4' energy: -142.865 flat angles C4'-P-C4' energy: -172.386 flat angles P-C4'-P energy: -123.726 tors. eta vs tors. theta energy: -259.666 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2664.253473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.253473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.726764 (E_RNA) where: Base-Base interactions energy: -1844.038 where: short stacking energy: -797.084 Base-Backbone interact. energy: -5.500 local terms energy: -818.188754 where: bonds (distance) C4'-P energy: -147.933 bonds (distance) P-C4' energy: -138.525 flat angles C4'-P-C4' energy: -167.444 flat angles P-C4'-P energy: -121.335 tors. eta vs tors. theta energy: -242.952 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2560.577438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.577438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.486421 (E_RNA) where: Base-Base interactions energy: -1753.707 where: short stacking energy: -748.985 Base-Backbone interact. energy: -4.120 local terms energy: -806.659495 where: bonds (distance) C4'-P energy: -149.225 bonds (distance) P-C4' energy: -152.265 flat angles C4'-P-C4' energy: -165.245 flat angles P-C4'-P energy: -107.312 tors. eta vs tors. theta energy: -232.613 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2437.057656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.057656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.141911 (E_RNA) where: Base-Base interactions energy: -1688.187 where: short stacking energy: -692.375 Base-Backbone interact. energy: -0.924 local terms energy: -750.031564 where: bonds (distance) C4'-P energy: -140.758 bonds (distance) P-C4' energy: -133.012 flat angles C4'-P-C4' energy: -170.223 flat angles P-C4'-P energy: -104.679 tors. eta vs tors. theta energy: -201.360 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2390.759823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.759823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.760992 (E_RNA) where: Base-Base interactions energy: -1659.146 where: short stacking energy: -734.209 Base-Backbone interact. energy: 0.256 local terms energy: -735.871028 where: bonds (distance) C4'-P energy: -143.638 bonds (distance) P-C4' energy: -130.464 flat angles C4'-P-C4' energy: -158.923 flat angles P-C4'-P energy: -101.965 tors. eta vs tors. theta energy: -200.882 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2334.141534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.141534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.902951 (E_RNA) where: Base-Base interactions energy: -1614.750 where: short stacking energy: -689.954 Base-Backbone interact. energy: 1.343 local terms energy: -726.495768 where: bonds (distance) C4'-P energy: -140.283 bonds (distance) P-C4' energy: -145.640 flat angles C4'-P-C4' energy: -150.244 flat angles P-C4'-P energy: -94.995 tors. eta vs tors. theta energy: -195.334 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2181.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.436229 (E_RNA) where: Base-Base interactions energy: -1561.614 where: short stacking energy: -620.209 Base-Backbone interact. energy: -3.874 local terms energy: -619.948158 where: bonds (distance) C4'-P energy: -119.356 bonds (distance) P-C4' energy: -124.724 flat angles C4'-P-C4' energy: -130.122 flat angles P-C4'-P energy: -81.981 tors. eta vs tors. theta energy: -163.765 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2142.224093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.224093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.815226 (E_RNA) where: Base-Base interactions energy: -1526.667 where: short stacking energy: -612.752 Base-Backbone interact. energy: 3.669 local terms energy: -621.817992 where: bonds (distance) C4'-P energy: -116.744 bonds (distance) P-C4' energy: -112.994 flat angles C4'-P-C4' energy: -130.707 flat angles P-C4'-P energy: -88.550 tors. eta vs tors. theta energy: -172.823 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1966.201261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.201261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.854197 (E_RNA) where: Base-Base interactions energy: -1371.355 where: short stacking energy: -564.240 Base-Backbone interact. energy: -2.740 local terms energy: -603.759209 where: bonds (distance) C4'-P energy: -103.427 bonds (distance) P-C4' energy: -132.735 flat angles C4'-P-C4' energy: -123.023 flat angles P-C4'-P energy: -91.784 tors. eta vs tors. theta energy: -152.790 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1922.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.389841 (E_RNA) where: Base-Base interactions energy: -1336.122 where: short stacking energy: -552.136 Base-Backbone interact. energy: 1.520 local terms energy: -591.787253 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -134.738 flat angles C4'-P-C4' energy: -129.702 flat angles P-C4'-P energy: -80.341 tors. eta vs tors. theta energy: -135.124 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2703.465999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.465999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.134070 (E_RNA) where: Base-Base interactions energy: -1867.609 where: short stacking energy: -795.911 Base-Backbone interact. energy: -6.758 local terms energy: -831.766908 where: bonds (distance) C4'-P energy: -148.691 bonds (distance) P-C4' energy: -158.754 flat angles C4'-P-C4' energy: -175.174 flat angles P-C4'-P energy: -105.496 tors. eta vs tors. theta energy: -243.652 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2658.055334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.055334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.346041 (E_RNA) where: Base-Base interactions energy: -1837.634 where: short stacking energy: -767.287 Base-Backbone interact. energy: -5.490 local terms energy: -818.221791 where: bonds (distance) C4'-P energy: -144.278 bonds (distance) P-C4' energy: -145.234 flat angles C4'-P-C4' energy: -173.995 flat angles P-C4'-P energy: -124.208 tors. eta vs tors. theta energy: -230.507 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2592.449481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.449481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.721124 (E_RNA) where: Base-Base interactions energy: -1810.677 where: short stacking energy: -788.188 Base-Backbone interact. energy: 1.763 local terms energy: -791.806857 where: bonds (distance) C4'-P energy: -116.748 bonds (distance) P-C4' energy: -143.018 flat angles C4'-P-C4' energy: -169.701 flat angles P-C4'-P energy: -118.665 tors. eta vs tors. theta energy: -243.675 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2439.414163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.414163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.231355 (E_RNA) where: Base-Base interactions energy: -1701.446 where: short stacking energy: -713.170 Base-Backbone interact. energy: -3.012 local terms energy: -736.773764 where: bonds (distance) C4'-P energy: -145.934 bonds (distance) P-C4' energy: -133.920 flat angles C4'-P-C4' energy: -156.418 flat angles P-C4'-P energy: -97.513 tors. eta vs tors. theta energy: -202.989 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2408.186273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.186273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.847667 (E_RNA) where: Base-Base interactions energy: -1655.667 where: short stacking energy: -674.003 Base-Backbone interact. energy: -2.157 local terms energy: -754.023802 where: bonds (distance) C4'-P energy: -146.569 bonds (distance) P-C4' energy: -131.322 flat angles C4'-P-C4' energy: -159.302 flat angles P-C4'-P energy: -108.173 tors. eta vs tors. theta energy: -208.657 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2329.609027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.609027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.506054 (E_RNA) where: Base-Base interactions energy: -1615.888 where: short stacking energy: -689.469 Base-Backbone interact. energy: -3.781 local terms energy: -715.836905 where: bonds (distance) C4'-P energy: -128.389 bonds (distance) P-C4' energy: -137.574 flat angles C4'-P-C4' energy: -167.466 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -202.262 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2222.948147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.948147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.080303 (E_RNA) where: Base-Base interactions energy: -1556.624 where: short stacking energy: -635.512 Base-Backbone interact. energy: -3.825 local terms energy: -667.631167 where: bonds (distance) C4'-P energy: -123.303 bonds (distance) P-C4' energy: -127.625 flat angles C4'-P-C4' energy: -135.168 flat angles P-C4'-P energy: -91.623 tors. eta vs tors. theta energy: -189.913 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2102.124046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.124046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.240623 (E_RNA) where: Base-Base interactions energy: -1458.861 where: short stacking energy: -567.470 Base-Backbone interact. energy: 3.761 local terms energy: -650.140626 where: bonds (distance) C4'-P energy: -119.370 bonds (distance) P-C4' energy: -123.128 flat angles C4'-P-C4' energy: -141.207 flat angles P-C4'-P energy: -96.671 tors. eta vs tors. theta energy: -169.764 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2056.700713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.375084 (E_RNA) where: Base-Base interactions energy: -1440.890 where: short stacking energy: -588.049 Base-Backbone interact. energy: -3.713 local terms energy: -622.771718 where: bonds (distance) C4'-P energy: -119.089 bonds (distance) P-C4' energy: -124.715 flat angles C4'-P-C4' energy: -148.031 flat angles P-C4'-P energy: -67.340 tors. eta vs tors. theta energy: -163.597 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1923.444051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.444051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.295745 (E_RNA) where: Base-Base interactions energy: -1344.640 where: short stacking energy: -531.923 Base-Backbone interact. energy: -0.565 local terms energy: -584.089837 where: bonds (distance) C4'-P energy: -119.298 bonds (distance) P-C4' energy: -110.865 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -82.420 tors. eta vs tors. theta energy: -135.545 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2712.639721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.639721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.536470 (E_RNA) where: Base-Base interactions energy: -1875.774 where: short stacking energy: -827.901 Base-Backbone interact. energy: -6.225 local terms energy: -837.537742 where: bonds (distance) C4'-P energy: -155.981 bonds (distance) P-C4' energy: -145.282 flat angles C4'-P-C4' energy: -180.783 flat angles P-C4'-P energy: -112.386 tors. eta vs tors. theta energy: -243.106 Dist. restrs. and SS energy: 6.897 (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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2605.699599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.699599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.674102 (E_RNA) where: Base-Base interactions energy: -1818.401 where: short stacking energy: -794.478 Base-Backbone interact. energy: -3.745 local terms energy: -785.527715 where: bonds (distance) C4'-P energy: -138.698 bonds (distance) P-C4' energy: -151.443 flat angles C4'-P-C4' energy: -167.526 flat angles P-C4'-P energy: -109.360 tors. eta vs tors. theta energy: -218.502 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2571.605763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.605763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.341097 (E_RNA) where: Base-Base interactions energy: -1798.392 where: short stacking energy: -791.982 Base-Backbone interact. energy: 3.825 local terms energy: -781.774808 where: bonds (distance) C4'-P energy: -121.881 bonds (distance) P-C4' energy: -152.420 flat angles C4'-P-C4' energy: -166.453 flat angles P-C4'-P energy: -107.969 tors. eta vs tors. theta energy: -233.052 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2464.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.960792 (E_RNA) where: Base-Base interactions energy: -1689.537 where: short stacking energy: -705.254 Base-Backbone interact. energy: -0.252 local terms energy: -778.172486 where: bonds (distance) C4'-P energy: -133.971 bonds (distance) P-C4' energy: -132.575 flat angles C4'-P-C4' energy: -173.450 flat angles P-C4'-P energy: -115.671 tors. eta vs tors. theta energy: -222.505 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2349.000606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.000606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.533315 (E_RNA) where: Base-Base interactions energy: -1616.100 where: short stacking energy: -649.372 Base-Backbone interact. energy: -2.551 local terms energy: -732.881869 where: bonds (distance) C4'-P energy: -153.560 bonds (distance) P-C4' energy: -143.070 flat angles C4'-P-C4' energy: -156.475 flat angles P-C4'-P energy: -96.425 tors. eta vs tors. theta energy: -183.352 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2327.156502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.156502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.099604 (E_RNA) where: Base-Base interactions energy: -1629.105 where: short stacking energy: -688.051 Base-Backbone interact. energy: -3.386 local terms energy: -696.607805 where: bonds (distance) C4'-P energy: -106.253 bonds (distance) P-C4' energy: -129.249 flat angles C4'-P-C4' energy: -154.175 flat angles P-C4'-P energy: -106.166 tors. eta vs tors. theta energy: -200.765 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2164.187710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.187710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.148159 (E_RNA) where: Base-Base interactions energy: -1494.842 where: short stacking energy: -612.420 Base-Backbone interact. energy: -4.266 local terms energy: -672.039647 where: bonds (distance) C4'-P energy: -125.637 bonds (distance) P-C4' energy: -119.523 flat angles C4'-P-C4' energy: -153.206 flat angles P-C4'-P energy: -95.124 tors. eta vs tors. theta energy: -178.550 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: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2100.650326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.650326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.148406 (E_RNA) where: Base-Base interactions energy: -1485.500 where: short stacking energy: -585.047 Base-Backbone interact. energy: -0.962 local terms energy: -617.686525 where: bonds (distance) C4'-P energy: -110.398 bonds (distance) P-C4' energy: -112.629 flat angles C4'-P-C4' energy: -128.829 flat angles P-C4'-P energy: -89.208 tors. eta vs tors. theta energy: -176.622 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2036.923410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.923410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.010848 (E_RNA) where: Base-Base interactions energy: -1415.761 where: short stacking energy: -555.655 Base-Backbone interact. energy: -0.839 local terms energy: -632.410924 where: bonds (distance) C4'-P energy: -107.790 bonds (distance) P-C4' energy: -129.305 flat angles C4'-P-C4' energy: -134.802 flat angles P-C4'-P energy: -97.466 tors. eta vs tors. theta energy: -163.048 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1885.545450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.545450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.722753 (E_RNA) where: Base-Base interactions energy: -1299.488 where: short stacking energy: -515.129 Base-Backbone interact. energy: 3.910 local terms energy: -597.144707 where: bonds (distance) C4'-P energy: -125.571 bonds (distance) P-C4' energy: -127.479 flat angles C4'-P-C4' energy: -129.720 flat angles P-C4'-P energy: -76.176 tors. eta vs tors. theta energy: -138.199 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2705.009401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.009401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.320797 (E_RNA) where: Base-Base interactions energy: -1884.050 where: short stacking energy: -795.330 Base-Backbone interact. energy: 0.259 local terms energy: -828.528941 where: bonds (distance) C4'-P energy: -156.827 bonds (distance) P-C4' energy: -146.705 flat angles C4'-P-C4' energy: -176.596 flat angles P-C4'-P energy: -114.859 tors. eta vs tors. theta energy: -233.541 Dist. restrs. and SS energy: 7.311 (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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2637.784625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.784625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.410810 (E_RNA) where: Base-Base interactions energy: -1822.827 where: short stacking energy: -781.884 Base-Backbone interact. energy: -1.930 local terms energy: -816.654008 where: bonds (distance) C4'-P energy: -160.496 bonds (distance) P-C4' energy: -140.451 flat angles C4'-P-C4' energy: -172.636 flat angles P-C4'-P energy: -109.519 tors. eta vs tors. theta energy: -233.552 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2585.307840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.307840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.911267 (E_RNA) where: Base-Base interactions energy: -1811.552 where: short stacking energy: -769.829 Base-Backbone interact. energy: -4.012 local terms energy: -774.347632 where: bonds (distance) C4'-P energy: -131.516 bonds (distance) P-C4' energy: -142.785 flat angles C4'-P-C4' energy: -155.539 flat angles P-C4'-P energy: -107.366 tors. eta vs tors. theta energy: -237.142 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2476.064578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.064578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.094177 (E_RNA) where: Base-Base interactions energy: -1721.088 where: short stacking energy: -707.297 Base-Backbone interact. energy: 1.446 local terms energy: -760.451854 where: bonds (distance) C4'-P energy: -139.283 bonds (distance) P-C4' energy: -129.472 flat angles C4'-P-C4' energy: -172.433 flat angles P-C4'-P energy: -107.777 tors. eta vs tors. theta energy: -211.487 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2329.996537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.996537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.001081 (E_RNA) where: Base-Base interactions energy: -1610.599 where: short stacking energy: -662.467 Base-Backbone interact. energy: -3.994 local terms energy: -717.408393 where: bonds (distance) C4'-P energy: -134.384 bonds (distance) P-C4' energy: -134.871 flat angles C4'-P-C4' energy: -164.126 flat angles P-C4'-P energy: -102.649 tors. eta vs tors. theta energy: -181.378 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2319.412022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.412022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.911341 (E_RNA) where: Base-Base interactions energy: -1604.035 where: short stacking energy: -671.248 Base-Backbone interact. energy: -1.960 local terms energy: -716.916666 where: bonds (distance) C4'-P energy: -141.977 bonds (distance) P-C4' energy: -115.512 flat angles C4'-P-C4' energy: -157.738 flat angles P-C4'-P energy: -105.300 tors. eta vs tors. theta energy: -196.389 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2190.133484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.133484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.332427 (E_RNA) where: Base-Base interactions energy: -1510.215 where: short stacking energy: -650.047 Base-Backbone interact. energy: 1.979 local terms energy: -686.096287 where: bonds (distance) C4'-P energy: -122.729 bonds (distance) P-C4' energy: -135.048 flat angles C4'-P-C4' energy: -141.576 flat angles P-C4'-P energy: -103.064 tors. eta vs tors. theta energy: -183.680 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2064.033570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.033570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.076666 (E_RNA) where: Base-Base interactions energy: -1444.112 where: short stacking energy: -580.368 Base-Backbone interact. energy: -1.395 local terms energy: -622.569496 where: bonds (distance) C4'-P energy: -111.669 bonds (distance) P-C4' energy: -128.482 flat angles C4'-P-C4' energy: -143.203 flat angles P-C4'-P energy: -77.261 tors. eta vs tors. theta energy: -161.954 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2063.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.254453 (E_RNA) where: Base-Base interactions energy: -1460.333 where: short stacking energy: -600.902 Base-Backbone interact. energy: -0.028 local terms energy: -612.893814 where: bonds (distance) C4'-P energy: -117.076 bonds (distance) P-C4' energy: -110.412 flat angles C4'-P-C4' energy: -124.943 flat angles P-C4'-P energy: -90.845 tors. eta vs tors. theta energy: -169.618 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1941.225373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.225373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.214940 (E_RNA) where: Base-Base interactions energy: -1343.762 where: short stacking energy: -538.939 Base-Backbone interact. energy: -0.284 local terms energy: -605.168645 where: bonds (distance) C4'-P energy: -132.452 bonds (distance) P-C4' energy: -120.882 flat angles C4'-P-C4' energy: -130.665 flat angles P-C4'-P energy: -83.719 tors. eta vs tors. theta energy: -137.451 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2722.883801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.883801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.752300 (E_RNA) where: Base-Base interactions energy: -1893.667 where: short stacking energy: -829.715 Base-Backbone interact. energy: -2.807 local terms energy: -830.277726 where: bonds (distance) C4'-P energy: -162.631 bonds (distance) P-C4' energy: -144.293 flat angles C4'-P-C4' energy: -171.932 flat angles P-C4'-P energy: -115.899 tors. eta vs tors. theta energy: -235.523 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2650.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.055339 (E_RNA) where: Base-Base interactions energy: -1830.367 where: short stacking energy: -794.211 Base-Backbone interact. energy: -4.194 local terms energy: -817.494172 where: bonds (distance) C4'-P energy: -151.860 bonds (distance) P-C4' energy: -139.317 flat angles C4'-P-C4' energy: -182.972 flat angles P-C4'-P energy: -120.303 tors. eta vs tors. theta energy: -223.042 Dist. restrs. and SS energy: 1.079 (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: 144 Temperature: 1.000000 Total energy: -2535.730186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.730186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.173363 (E_RNA) where: Base-Base interactions energy: -1762.093 where: short stacking energy: -757.051 Base-Backbone interact. energy: -4.184 local terms energy: -771.896074 where: bonds (distance) C4'-P energy: -137.805 bonds (distance) P-C4' energy: -134.724 flat angles C4'-P-C4' energy: -157.622 flat angles P-C4'-P energy: -121.780 tors. eta vs tors. theta energy: -219.964 Dist. restrs. and SS energy: 2.443 (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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2487.693945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.693945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.628259 (E_RNA) where: Base-Base interactions energy: -1739.873 where: short stacking energy: -717.461 Base-Backbone interact. energy: -1.113 local terms energy: -751.641962 where: bonds (distance) C4'-P energy: -136.811 bonds (distance) P-C4' energy: -130.516 flat angles C4'-P-C4' energy: -163.396 flat angles P-C4'-P energy: -110.028 tors. eta vs tors. theta energy: -210.891 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2344.732610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.732610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.866516 (E_RNA) where: Base-Base interactions energy: -1626.805 where: short stacking energy: -671.515 Base-Backbone interact. energy: -6.640 local terms energy: -715.421286 where: bonds (distance) C4'-P energy: -145.053 bonds (distance) P-C4' energy: -134.421 flat angles C4'-P-C4' energy: -143.399 flat angles P-C4'-P energy: -108.742 tors. eta vs tors. theta energy: -183.806 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2348.231633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.231633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.763626 (E_RNA) where: Base-Base interactions energy: -1649.374 where: short stacking energy: -685.447 Base-Backbone interact. energy: -0.282 local terms energy: -705.107869 where: bonds (distance) C4'-P energy: -142.432 bonds (distance) P-C4' energy: -120.358 flat angles C4'-P-C4' energy: -146.276 flat angles P-C4'-P energy: -98.874 tors. eta vs tors. theta energy: -197.168 Dist. restrs. and SS energy: 6.532 (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: 144 Temperature: 1.200000 Total energy: -2219.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.177900 (E_RNA) where: Base-Base interactions energy: -1556.443 where: short stacking energy: -626.326 Base-Backbone interact. energy: -3.447 local terms energy: -663.287413 where: bonds (distance) C4'-P energy: -111.739 bonds (distance) P-C4' energy: -135.609 flat angles C4'-P-C4' energy: -157.368 flat angles P-C4'-P energy: -89.075 tors. eta vs tors. theta energy: -169.496 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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2198.318263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.318263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.745317 (E_RNA) where: Base-Base interactions energy: -1548.861 where: short stacking energy: -622.802 Base-Backbone interact. energy: -2.261 local terms energy: -650.622579 where: bonds (distance) C4'-P energy: -108.632 bonds (distance) P-C4' energy: -125.192 flat angles C4'-P-C4' energy: -130.512 flat angles P-C4'-P energy: -97.897 tors. eta vs tors. theta energy: -188.390 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1996.098151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.098151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.361430 (E_RNA) where: Base-Base interactions energy: -1407.405 where: short stacking energy: -584.337 Base-Backbone interact. energy: -3.126 local terms energy: -592.830186 where: bonds (distance) C4'-P energy: -118.833 bonds (distance) P-C4' energy: -97.761 flat angles C4'-P-C4' energy: -138.024 flat angles P-C4'-P energy: -82.207 tors. eta vs tors. theta energy: -156.004 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1900.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.846195 (E_RNA) where: Base-Base interactions energy: -1355.511 where: short stacking energy: -554.163 Base-Backbone interact. energy: -0.141 local terms energy: -558.194572 where: bonds (distance) C4'-P energy: -100.919 bonds (distance) P-C4' energy: -105.477 flat angles C4'-P-C4' energy: -137.597 flat angles P-C4'-P energy: -72.751 tors. eta vs tors. theta energy: -141.451 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2703.491658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.491658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.092440 (E_RNA) where: Base-Base interactions energy: -1849.228 where: short stacking energy: -813.598 Base-Backbone interact. energy: -1.542 local terms energy: -856.322195 where: bonds (distance) C4'-P energy: -161.530 bonds (distance) P-C4' energy: -158.518 flat angles C4'-P-C4' energy: -180.291 flat angles P-C4'-P energy: -121.944 tors. eta vs tors. theta energy: -234.040 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2672.263180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.263180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.572148 (E_RNA) where: Base-Base interactions energy: -1836.490 where: short stacking energy: -788.871 Base-Backbone interact. energy: -3.818 local terms energy: -834.263551 where: bonds (distance) C4'-P energy: -136.394 bonds (distance) P-C4' energy: -151.178 flat angles C4'-P-C4' energy: -180.828 flat angles P-C4'-P energy: -125.816 tors. eta vs tors. theta energy: -240.048 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2593.372866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.372866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.230214 (E_RNA) where: Base-Base interactions energy: -1794.245 where: short stacking energy: -769.181 Base-Backbone interact. energy: -2.389 local terms energy: -803.595584 where: bonds (distance) C4'-P energy: -146.828 bonds (distance) P-C4' energy: -151.341 flat angles C4'-P-C4' energy: -169.506 flat angles P-C4'-P energy: -100.549 tors. eta vs tors. theta energy: -235.372 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2518.282960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.282960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.102462 (E_RNA) where: Base-Base interactions energy: -1761.244 where: short stacking energy: -751.762 Base-Backbone interact. energy: -1.635 local terms energy: -758.223547 where: bonds (distance) C4'-P energy: -125.260 bonds (distance) P-C4' energy: -137.053 flat angles C4'-P-C4' energy: -174.022 flat angles P-C4'-P energy: -110.732 tors. eta vs tors. theta energy: -211.157 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: 145 Temperature: 1.100000 Total energy: -2344.242354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.242354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.041825 (E_RNA) where: Base-Base interactions energy: -1594.673 where: short stacking energy: -684.604 Base-Backbone interact. energy: 0.348 local terms energy: -752.716559 where: bonds (distance) C4'-P energy: -152.082 bonds (distance) P-C4' energy: -143.841 flat angles C4'-P-C4' energy: -157.882 flat angles P-C4'-P energy: -104.055 tors. eta vs tors. theta energy: -194.856 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2359.842933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.842933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.299922 (E_RNA) where: Base-Base interactions energy: -1650.234 where: short stacking energy: -700.825 Base-Backbone interact. energy: 10.135 local terms energy: -724.201576 where: bonds (distance) C4'-P energy: -125.902 bonds (distance) P-C4' energy: -140.583 flat angles C4'-P-C4' energy: -157.998 flat angles P-C4'-P energy: -107.576 tors. eta vs tors. theta energy: -192.142 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2136.804514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.804514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.409572 (E_RNA) where: Base-Base interactions energy: -1511.283 where: short stacking energy: -616.074 Base-Backbone interact. energy: -2.520 local terms energy: -628.606481 where: bonds (distance) C4'-P energy: -121.311 bonds (distance) P-C4' energy: -117.622 flat angles C4'-P-C4' energy: -138.935 flat angles P-C4'-P energy: -89.096 tors. eta vs tors. theta energy: -161.642 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2180.239358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.146868 (E_RNA) where: Base-Base interactions energy: -1505.098 where: short stacking energy: -631.611 Base-Backbone interact. energy: -3.076 local terms energy: -677.972657 where: bonds (distance) C4'-P energy: -130.920 bonds (distance) P-C4' energy: -140.045 flat angles C4'-P-C4' energy: -130.976 flat angles P-C4'-P energy: -86.399 tors. eta vs tors. theta energy: -189.633 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1969.050808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.050808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.100642 (E_RNA) where: Base-Base interactions energy: -1407.857 where: short stacking energy: -565.059 Base-Backbone interact. energy: -0.425 local terms energy: -568.818874 where: bonds (distance) C4'-P energy: -111.040 bonds (distance) P-C4' energy: -115.690 flat angles C4'-P-C4' energy: -112.375 flat angles P-C4'-P energy: -82.420 tors. eta vs tors. theta energy: -147.293 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1865.890377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.890377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.435162 (E_RNA) where: Base-Base interactions energy: -1315.259 where: short stacking energy: -525.408 Base-Backbone interact. energy: 4.077 local terms energy: -566.252811 where: bonds (distance) C4'-P energy: -116.531 bonds (distance) P-C4' energy: -105.645 flat angles C4'-P-C4' energy: -130.434 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -136.963 Dist. restrs. and SS energy: 11.545 (S_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: 146 Temperature: 0.900000 Total energy: -2696.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.183393 (E_RNA) where: Base-Base interactions energy: -1893.496 where: short stacking energy: -795.170 Base-Backbone interact. energy: -0.389 local terms energy: -808.298720 where: bonds (distance) C4'-P energy: -136.480 bonds (distance) P-C4' energy: -150.806 flat angles C4'-P-C4' energy: -176.294 flat angles P-C4'-P energy: -108.015 tors. eta vs tors. theta energy: -236.703 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2712.727697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.727697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.745524 (E_RNA) where: Base-Base interactions energy: -1860.710 where: short stacking energy: -798.741 Base-Backbone interact. energy: -3.738 local terms energy: -850.297929 where: bonds (distance) C4'-P energy: -155.572 bonds (distance) P-C4' energy: -163.937 flat angles C4'-P-C4' energy: -177.493 flat angles P-C4'-P energy: -115.960 tors. eta vs tors. theta energy: -237.336 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2583.568868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.568868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.453577 (E_RNA) where: Base-Base interactions energy: -1774.821 where: short stacking energy: -764.533 Base-Backbone interact. energy: -0.729 local terms energy: -810.903594 where: bonds (distance) C4'-P energy: -133.487 bonds (distance) P-C4' energy: -150.551 flat angles C4'-P-C4' energy: -180.961 flat angles P-C4'-P energy: -113.089 tors. eta vs tors. theta energy: -232.816 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2543.190936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.190936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.997606 (E_RNA) where: Base-Base interactions energy: -1774.784 where: short stacking energy: -748.955 Base-Backbone interact. energy: -6.197 local terms energy: -770.016672 where: bonds (distance) C4'-P energy: -138.469 bonds (distance) P-C4' energy: -153.052 flat angles C4'-P-C4' energy: -152.943 flat angles P-C4'-P energy: -114.074 tors. eta vs tors. theta energy: -211.480 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2387.743517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.743517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.908440 (E_RNA) where: Base-Base interactions energy: -1657.029 where: short stacking energy: -708.626 Base-Backbone interact. energy: -2.449 local terms energy: -731.430951 where: bonds (distance) C4'-P energy: -133.685 bonds (distance) P-C4' energy: -140.203 flat angles C4'-P-C4' energy: -173.284 flat angles P-C4'-P energy: -85.060 tors. eta vs tors. theta energy: -199.199 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2307.536966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.536966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.181324 (E_RNA) where: Base-Base interactions energy: -1606.534 where: short stacking energy: -655.853 Base-Backbone interact. energy: -3.902 local terms energy: -701.745383 where: bonds (distance) C4'-P energy: -142.548 bonds (distance) P-C4' energy: -132.170 flat angles C4'-P-C4' energy: -144.674 flat angles P-C4'-P energy: -102.672 tors. eta vs tors. theta energy: -179.682 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2159.295118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.295118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.032047 (E_RNA) where: Base-Base interactions energy: -1505.330 where: short stacking energy: -623.768 Base-Backbone interact. energy: -0.026 local terms energy: -663.676505 where: bonds (distance) C4'-P energy: -126.715 bonds (distance) P-C4' energy: -128.861 flat angles C4'-P-C4' energy: -153.490 flat angles P-C4'-P energy: -86.154 tors. eta vs tors. theta energy: -168.456 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2186.192017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.192017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.892444 (E_RNA) where: Base-Base interactions energy: -1520.820 where: short stacking energy: -644.377 Base-Backbone interact. energy: -0.209 local terms energy: -667.863867 where: bonds (distance) C4'-P energy: -119.745 bonds (distance) P-C4' energy: -123.838 flat angles C4'-P-C4' energy: -141.122 flat angles P-C4'-P energy: -93.089 tors. eta vs tors. theta energy: -190.070 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2018.003920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.003920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.213778 (E_RNA) where: Base-Base interactions energy: -1402.585 where: short stacking energy: -584.744 Base-Backbone interact. energy: -0.065 local terms energy: -622.564042 where: bonds (distance) C4'-P energy: -113.923 bonds (distance) P-C4' energy: -107.072 flat angles C4'-P-C4' energy: -131.833 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -173.138 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1928.680127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.410336 (E_RNA) where: Base-Base interactions energy: -1360.046 where: short stacking energy: -532.582 Base-Backbone interact. energy: -0.780 local terms energy: -578.583869 where: bonds (distance) C4'-P energy: -110.626 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -131.541 flat angles P-C4'-P energy: -75.093 tors. eta vs tors. theta energy: -147.093 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2734.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.622076 (E_RNA) where: Base-Base interactions energy: -1879.526 where: short stacking energy: -829.312 Base-Backbone interact. energy: -2.930 local terms energy: -858.166192 where: bonds (distance) C4'-P energy: -154.283 bonds (distance) P-C4' energy: -168.025 flat angles C4'-P-C4' energy: -168.839 flat angles P-C4'-P energy: -112.241 tors. eta vs tors. theta energy: -254.779 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2672.142376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.142376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.015796 (E_RNA) where: Base-Base interactions energy: -1870.845 where: short stacking energy: -803.987 Base-Backbone interact. energy: -1.473 local terms energy: -802.698055 where: bonds (distance) C4'-P energy: -131.373 bonds (distance) P-C4' energy: -144.256 flat angles C4'-P-C4' energy: -174.963 flat angles P-C4'-P energy: -113.733 tors. eta vs tors. theta energy: -238.373 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2591.650308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.650308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.850848 (E_RNA) where: Base-Base interactions energy: -1819.763 where: short stacking energy: -778.177 Base-Backbone interact. energy: -4.529 local terms energy: -771.559226 where: bonds (distance) C4'-P energy: -137.861 bonds (distance) P-C4' energy: -132.349 flat angles C4'-P-C4' energy: -165.831 flat angles P-C4'-P energy: -108.466 tors. eta vs tors. theta energy: -227.052 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2542.410330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.410330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.880064 (E_RNA) where: Base-Base interactions energy: -1788.381 where: short stacking energy: -766.181 Base-Backbone interact. energy: 0.680 local terms energy: -759.178677 where: bonds (distance) C4'-P energy: -136.768 bonds (distance) P-C4' energy: -117.736 flat angles C4'-P-C4' energy: -168.192 flat angles P-C4'-P energy: -109.905 tors. eta vs tors. theta energy: -226.578 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2398.315748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.315748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.985200 (E_RNA) where: Base-Base interactions energy: -1672.574 where: short stacking energy: -669.302 Base-Backbone interact. energy: 2.028 local terms energy: -731.438891 where: bonds (distance) C4'-P energy: -141.082 bonds (distance) P-C4' energy: -133.864 flat angles C4'-P-C4' energy: -152.096 flat angles P-C4'-P energy: -94.965 tors. eta vs tors. theta energy: -209.432 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2280.855333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.855333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.515330 (E_RNA) where: Base-Base interactions energy: -1594.585 where: short stacking energy: -651.691 Base-Backbone interact. energy: 1.262 local terms energy: -691.192205 where: bonds (distance) C4'-P energy: -130.512 bonds (distance) P-C4' energy: -113.133 flat angles C4'-P-C4' energy: -145.950 flat angles P-C4'-P energy: -115.375 tors. eta vs tors. theta energy: -186.222 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2178.504780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.504780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.245349 (E_RNA) where: Base-Base interactions energy: -1506.945 where: short stacking energy: -621.890 Base-Backbone interact. energy: 2.217 local terms energy: -676.517986 where: bonds (distance) C4'-P energy: -143.856 bonds (distance) P-C4' energy: -131.754 flat angles C4'-P-C4' energy: -151.003 flat angles P-C4'-P energy: -95.745 tors. eta vs tors. theta energy: -154.161 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2110.049075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.049075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.018178 (E_RNA) where: Base-Base interactions energy: -1482.382 where: short stacking energy: -599.524 Base-Backbone interact. energy: -2.301 local terms energy: -630.334539 where: bonds (distance) C4'-P energy: -107.516 bonds (distance) P-C4' energy: -132.496 flat angles C4'-P-C4' energy: -130.157 flat angles P-C4'-P energy: -92.088 tors. eta vs tors. theta energy: -168.078 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1989.644315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.644315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.332214 (E_RNA) where: Base-Base interactions energy: -1398.434 where: short stacking energy: -564.502 Base-Backbone interact. energy: -3.825 local terms energy: -596.073249 where: bonds (distance) C4'-P energy: -111.053 bonds (distance) P-C4' energy: -136.983 flat angles C4'-P-C4' energy: -111.042 flat angles P-C4'-P energy: -84.649 tors. eta vs tors. theta energy: -152.345 Dist. restrs. and SS energy: 8.688 (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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1994.702663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.702663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.388531 (E_RNA) where: Base-Base interactions energy: -1425.664 where: short stacking energy: -576.262 Base-Backbone interact. energy: -6.752 local terms energy: -569.972455 where: bonds (distance) C4'-P energy: -111.030 bonds (distance) P-C4' energy: -108.643 flat angles C4'-P-C4' energy: -133.489 flat angles P-C4'-P energy: -74.033 tors. eta vs tors. theta energy: -142.777 Dist. restrs. and SS energy: 7.686 (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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2741.901018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.901018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.343568 (E_RNA) where: Base-Base interactions energy: -1897.587 where: short stacking energy: -829.721 Base-Backbone interact. energy: -3.723 local terms energy: -845.033791 where: bonds (distance) C4'-P energy: -142.940 bonds (distance) P-C4' energy: -146.261 flat angles C4'-P-C4' energy: -178.387 flat angles P-C4'-P energy: -122.332 tors. eta vs tors. theta energy: -255.114 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2647.786962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.786962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.807022 (E_RNA) where: Base-Base interactions energy: -1846.594 where: short stacking energy: -779.509 Base-Backbone interact. energy: -2.020 local terms energy: -803.193732 where: bonds (distance) C4'-P energy: -143.660 bonds (distance) P-C4' energy: -145.380 flat angles C4'-P-C4' energy: -167.100 flat angles P-C4'-P energy: -109.593 tors. eta vs tors. theta energy: -237.460 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2560.443233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.443233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.845229 (E_RNA) where: Base-Base interactions energy: -1778.726 where: short stacking energy: -760.363 Base-Backbone interact. energy: -0.818 local terms energy: -784.300429 where: bonds (distance) C4'-P energy: -143.217 bonds (distance) P-C4' energy: -144.777 flat angles C4'-P-C4' energy: -161.399 flat angles P-C4'-P energy: -114.936 tors. eta vs tors. theta energy: -219.971 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2547.097967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.097967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.949447 (E_RNA) where: Base-Base interactions energy: -1781.237 where: short stacking energy: -763.349 Base-Backbone interact. energy: -4.057 local terms energy: -768.655325 where: bonds (distance) C4'-P energy: -149.755 bonds (distance) P-C4' energy: -144.635 flat angles C4'-P-C4' energy: -157.894 flat angles P-C4'-P energy: -97.219 tors. eta vs tors. theta energy: -219.153 Dist. restrs. and SS energy: 6.851 (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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2397.138155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.138155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.279732 (E_RNA) where: Base-Base interactions energy: -1672.845 where: short stacking energy: -686.303 Base-Backbone interact. energy: -2.092 local terms energy: -724.342415 where: bonds (distance) C4'-P energy: -128.575 bonds (distance) P-C4' energy: -138.959 flat angles C4'-P-C4' energy: -168.736 flat angles P-C4'-P energy: -91.097 tors. eta vs tors. theta energy: -196.975 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2266.055868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.055868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.988936 (E_RNA) where: Base-Base interactions energy: -1606.002 where: short stacking energy: -667.853 Base-Backbone interact. energy: -3.857 local terms energy: -658.130321 where: bonds (distance) C4'-P energy: -125.452 bonds (distance) P-C4' energy: -116.616 flat angles C4'-P-C4' energy: -148.939 flat angles P-C4'-P energy: -82.199 tors. eta vs tors. theta energy: -184.924 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2192.622355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.622355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.014829 (E_RNA) where: Base-Base interactions energy: -1515.959 where: short stacking energy: -618.491 Base-Backbone interact. energy: 0.892 local terms energy: -681.947655 where: bonds (distance) C4'-P energy: -120.185 bonds (distance) P-C4' energy: -135.715 flat angles C4'-P-C4' energy: -155.769 flat angles P-C4'-P energy: -89.531 tors. eta vs tors. theta energy: -180.747 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2161.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.545026 (E_RNA) where: Base-Base interactions energy: -1506.075 where: short stacking energy: -614.683 Base-Backbone interact. energy: -4.594 local terms energy: -654.876524 where: bonds (distance) C4'-P energy: -126.983 bonds (distance) P-C4' energy: -121.114 flat angles C4'-P-C4' energy: -136.626 flat angles P-C4'-P energy: -86.397 tors. eta vs tors. theta energy: -183.757 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1986.812950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.812950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.980412 (E_RNA) where: Base-Base interactions energy: -1393.869 where: short stacking energy: -543.255 Base-Backbone interact. energy: 0.158 local terms energy: -603.268829 where: bonds (distance) C4'-P energy: -128.117 bonds (distance) P-C4' energy: -127.137 flat angles C4'-P-C4' energy: -151.948 flat angles P-C4'-P energy: -57.710 tors. eta vs tors. theta energy: -138.356 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1898.801575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.801575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.289249 (E_RNA) where: Base-Base interactions energy: -1374.477 where: short stacking energy: -570.190 Base-Backbone interact. energy: -1.397 local terms energy: -534.414621 where: bonds (distance) C4'-P energy: -110.496 bonds (distance) P-C4' energy: -91.122 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -75.310 tors. eta vs tors. theta energy: -138.648 Dist. restrs. and SS energy: 11.488 (S_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: 149 Temperature: 0.900000 Total energy: -2720.195578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.195578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.555418 (E_RNA) where: Base-Base interactions energy: -1885.470 where: short stacking energy: -817.185 Base-Backbone interact. energy: 2.448 local terms energy: -842.534146 where: bonds (distance) C4'-P energy: -158.858 bonds (distance) P-C4' energy: -145.683 flat angles C4'-P-C4' energy: -165.519 flat angles P-C4'-P energy: -125.082 tors. eta vs tors. theta energy: -247.392 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2657.485870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.485870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.202756 (E_RNA) where: Base-Base interactions energy: -1846.066 where: short stacking energy: -778.232 Base-Backbone interact. energy: 1.272 local terms energy: -814.408807 where: bonds (distance) C4'-P energy: -153.024 bonds (distance) P-C4' energy: -148.111 flat angles C4'-P-C4' energy: -168.966 flat angles P-C4'-P energy: -111.515 tors. eta vs tors. theta energy: -232.792 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2557.962362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.962362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.129673 (E_RNA) where: Base-Base interactions energy: -1761.573 where: short stacking energy: -741.946 Base-Backbone interact. energy: -2.513 local terms energy: -798.044195 where: bonds (distance) C4'-P energy: -142.876 bonds (distance) P-C4' energy: -155.388 flat angles C4'-P-C4' energy: -160.075 flat angles P-C4'-P energy: -110.446 tors. eta vs tors. theta energy: -229.260 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2535.229741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.229741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.291462 (E_RNA) where: Base-Base interactions energy: -1748.437 where: short stacking energy: -748.970 Base-Backbone interact. energy: 1.193 local terms energy: -791.047264 where: bonds (distance) C4'-P energy: -140.627 bonds (distance) P-C4' energy: -146.257 flat angles C4'-P-C4' energy: -173.117 flat angles P-C4'-P energy: -103.551 tors. eta vs tors. theta energy: -227.496 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2416.638779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.638779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.802216 (E_RNA) where: Base-Base interactions energy: -1693.053 where: short stacking energy: -726.472 Base-Backbone interact. energy: -2.266 local terms energy: -723.483459 where: bonds (distance) C4'-P energy: -130.821 bonds (distance) P-C4' energy: -117.372 flat angles C4'-P-C4' energy: -151.189 flat angles P-C4'-P energy: -113.718 tors. eta vs tors. theta energy: -210.383 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2250.707982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.707982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.322224 (E_RNA) where: Base-Base interactions energy: -1537.314 where: short stacking energy: -620.521 Base-Backbone interact. energy: -1.017 local terms energy: -715.991560 where: bonds (distance) C4'-P energy: -151.887 bonds (distance) P-C4' energy: -142.812 flat angles C4'-P-C4' energy: -157.649 flat angles P-C4'-P energy: -83.918 tors. eta vs tors. theta energy: -179.726 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2192.466136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.466136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.539249 (E_RNA) where: Base-Base interactions energy: -1548.961 where: short stacking energy: -623.537 Base-Backbone interact. energy: -4.147 local terms energy: -642.430665 where: bonds (distance) C4'-P energy: -122.780 bonds (distance) P-C4' energy: -115.632 flat angles C4'-P-C4' energy: -148.155 flat angles P-C4'-P energy: -85.032 tors. eta vs tors. theta energy: -170.831 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2143.723040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.723040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.973004 (E_RNA) where: Base-Base interactions energy: -1508.839 where: short stacking energy: -617.249 Base-Backbone interact. energy: 1.007 local terms energy: -640.141199 where: bonds (distance) C4'-P energy: -107.697 bonds (distance) P-C4' energy: -107.038 flat angles C4'-P-C4' energy: -147.542 flat angles P-C4'-P energy: -96.589 tors. eta vs tors. theta energy: -181.276 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2015.927465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.927465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.520948 (E_RNA) where: Base-Base interactions energy: -1408.836 where: short stacking energy: -563.836 Base-Backbone interact. energy: -1.791 local terms energy: -612.893260 where: bonds (distance) C4'-P energy: -117.301 bonds (distance) P-C4' energy: -120.298 flat angles C4'-P-C4' energy: -141.683 flat angles P-C4'-P energy: -76.872 tors. eta vs tors. theta energy: -156.739 Dist. restrs. and SS energy: 7.593 (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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1959.545605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.545605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.746367 (E_RNA) where: Base-Base interactions energy: -1348.513 where: short stacking energy: -502.901 Base-Backbone interact. energy: -0.310 local terms energy: -614.924001 where: bonds (distance) C4'-P energy: -134.034 bonds (distance) P-C4' energy: -132.930 flat angles C4'-P-C4' energy: -125.268 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -137.526 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2672.708300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.708300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.347170 (E_RNA) where: Base-Base interactions energy: -1830.670 where: short stacking energy: -776.974 Base-Backbone interact. energy: -3.655 local terms energy: -840.022820 where: bonds (distance) C4'-P energy: -163.746 bonds (distance) P-C4' energy: -155.064 flat angles C4'-P-C4' energy: -171.138 flat angles P-C4'-P energy: -118.711 tors. eta vs tors. theta energy: -231.364 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2686.918002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.918002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.557867 (E_RNA) where: Base-Base interactions energy: -1841.139 where: short stacking energy: -804.687 Base-Backbone interact. energy: -0.281 local terms energy: -849.138551 where: bonds (distance) C4'-P energy: -157.643 bonds (distance) P-C4' energy: -150.512 flat angles C4'-P-C4' energy: -171.287 flat angles P-C4'-P energy: -121.046 tors. eta vs tors. theta energy: -248.650 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2584.885256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.885256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.955183 (E_RNA) where: Base-Base interactions energy: -1775.271 where: short stacking energy: -756.102 Base-Backbone interact. energy: -4.531 local terms energy: -808.153844 where: bonds (distance) C4'-P energy: -143.733 bonds (distance) P-C4' energy: -138.285 flat angles C4'-P-C4' energy: -175.321 flat angles P-C4'-P energy: -127.815 tors. eta vs tors. theta energy: -223.000 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2515.696556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.696556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.552240 (E_RNA) where: Base-Base interactions energy: -1753.020 where: short stacking energy: -754.441 Base-Backbone interact. energy: -2.217 local terms energy: -765.315355 where: bonds (distance) C4'-P energy: -143.706 bonds (distance) P-C4' energy: -141.579 flat angles C4'-P-C4' energy: -149.631 flat angles P-C4'-P energy: -116.662 tors. eta vs tors. theta energy: -213.738 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2400.308419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.308419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.518162 (E_RNA) where: Base-Base interactions energy: -1674.426 where: short stacking energy: -692.749 Base-Backbone interact. energy: -1.382 local terms energy: -728.710476 where: bonds (distance) C4'-P energy: -123.934 bonds (distance) P-C4' energy: -132.692 flat angles C4'-P-C4' energy: -172.585 flat angles P-C4'-P energy: -93.387 tors. eta vs tors. theta energy: -206.113 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2230.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.356512 (E_RNA) where: Base-Base interactions energy: -1533.705 where: short stacking energy: -634.006 Base-Backbone interact. energy: 0.152 local terms energy: -700.803529 where: bonds (distance) C4'-P energy: -128.985 bonds (distance) P-C4' energy: -138.044 flat angles C4'-P-C4' energy: -161.802 flat angles P-C4'-P energy: -82.134 tors. eta vs tors. theta energy: -189.839 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2197.947747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.947747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.948178 (E_RNA) where: Base-Base interactions energy: -1547.486 where: short stacking energy: -632.558 Base-Backbone interact. energy: -1.937 local terms energy: -653.525534 where: bonds (distance) C4'-P energy: -116.358 bonds (distance) P-C4' energy: -116.631 flat angles C4'-P-C4' energy: -160.522 flat angles P-C4'-P energy: -87.851 tors. eta vs tors. theta energy: -172.163 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2122.920035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.920035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.388347 (E_RNA) where: Base-Base interactions energy: -1478.183 where: short stacking energy: -613.844 Base-Backbone interact. energy: -2.245 local terms energy: -644.961000 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -126.940 flat angles C4'-P-C4' energy: -133.904 flat angles P-C4'-P energy: -87.655 tors. eta vs tors. theta energy: -172.787 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2051.787193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.787193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.711222 (E_RNA) where: Base-Base interactions energy: -1441.827 where: short stacking energy: -597.976 Base-Backbone interact. energy: -2.381 local terms energy: -613.503684 where: bonds (distance) C4'-P energy: -124.073 bonds (distance) P-C4' energy: -113.375 flat angles C4'-P-C4' energy: -139.407 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -166.522 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1969.374901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.374901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.665376 (E_RNA) where: Base-Base interactions energy: -1405.746 where: short stacking energy: -522.610 Base-Backbone interact. energy: -2.550 local terms energy: -565.369374 where: bonds (distance) C4'-P energy: -111.612 bonds (distance) P-C4' energy: -95.642 flat angles C4'-P-C4' energy: -134.251 flat angles P-C4'-P energy: -89.034 tors. eta vs tors. theta energy: -134.831 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2714.007982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.007982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.535783 (E_RNA) where: Base-Base interactions energy: -1882.180 where: short stacking energy: -807.287 Base-Backbone interact. energy: -5.281 local terms energy: -830.074811 where: bonds (distance) C4'-P energy: -147.033 bonds (distance) P-C4' energy: -154.006 flat angles C4'-P-C4' energy: -173.403 flat angles P-C4'-P energy: -120.029 tors. eta vs tors. theta energy: -235.604 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2642.808297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.808297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.462733 (E_RNA) where: Base-Base interactions energy: -1843.872 where: short stacking energy: -805.728 Base-Backbone interact. energy: -4.362 local terms energy: -798.228288 where: bonds (distance) C4'-P energy: -126.561 bonds (distance) P-C4' energy: -157.234 flat angles C4'-P-C4' energy: -159.410 flat angles P-C4'-P energy: -105.015 tors. eta vs tors. theta energy: -250.009 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2597.253769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.253769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.113046 (E_RNA) where: Base-Base interactions energy: -1785.830 where: short stacking energy: -752.908 Base-Backbone interact. energy: -2.768 local terms energy: -810.515262 where: bonds (distance) C4'-P energy: -133.273 bonds (distance) P-C4' energy: -153.968 flat angles C4'-P-C4' energy: -183.905 flat angles P-C4'-P energy: -120.553 tors. eta vs tors. theta energy: -218.817 Dist. restrs. and SS energy: 1.859 (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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2488.481861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.481861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.243038 (E_RNA) where: Base-Base interactions energy: -1725.242 where: short stacking energy: -748.039 Base-Backbone interact. energy: 6.551 local terms energy: -773.551544 where: bonds (distance) C4'-P energy: -143.862 bonds (distance) P-C4' energy: -143.550 flat angles C4'-P-C4' energy: -167.456 flat angles P-C4'-P energy: -102.521 tors. eta vs tors. theta energy: -216.162 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2419.014961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.014961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.360972 (E_RNA) where: Base-Base interactions energy: -1686.578 where: short stacking energy: -740.844 Base-Backbone interact. energy: -0.045 local terms energy: -735.737639 where: bonds (distance) C4'-P energy: -114.991 bonds (distance) P-C4' energy: -136.969 flat angles C4'-P-C4' energy: -158.199 flat angles P-C4'-P energy: -108.225 tors. eta vs tors. theta energy: -217.354 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2259.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.653126 (E_RNA) where: Base-Base interactions energy: -1571.050 where: short stacking energy: -642.388 Base-Backbone interact. energy: -4.007 local terms energy: -687.595359 where: bonds (distance) C4'-P energy: -139.655 bonds (distance) P-C4' energy: -119.826 flat angles C4'-P-C4' energy: -150.323 flat angles P-C4'-P energy: -105.931 tors. eta vs tors. theta energy: -171.860 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2233.399599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.399599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.880171 (E_RNA) where: Base-Base interactions energy: -1568.049 where: short stacking energy: -653.341 Base-Backbone interact. energy: -1.218 local terms energy: -665.613112 where: bonds (distance) C4'-P energy: -117.634 bonds (distance) P-C4' energy: -123.495 flat angles C4'-P-C4' energy: -146.354 flat angles P-C4'-P energy: -94.579 tors. eta vs tors. theta energy: -183.550 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2097.103611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.103611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.182184 (E_RNA) where: Base-Base interactions energy: -1460.237 where: short stacking energy: -594.095 Base-Backbone interact. energy: 7.658 local terms energy: -648.603937 where: bonds (distance) C4'-P energy: -104.755 bonds (distance) P-C4' energy: -139.086 flat angles C4'-P-C4' energy: -147.193 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -171.437 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1991.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.603449 (E_RNA) where: Base-Base interactions energy: -1370.439 where: short stacking energy: -548.709 Base-Backbone interact. energy: 1.988 local terms energy: -627.152207 where: bonds (distance) C4'-P energy: -115.933 bonds (distance) P-C4' energy: -121.259 flat angles C4'-P-C4' energy: -150.433 flat angles P-C4'-P energy: -95.141 tors. eta vs tors. theta energy: -144.386 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -2001.212377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.212377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.704874 (E_RNA) where: Base-Base interactions energy: -1415.604 where: short stacking energy: -547.613 Base-Backbone interact. energy: -1.140 local terms energy: -590.960419 where: bonds (distance) C4'-P energy: -105.116 bonds (distance) P-C4' energy: -110.095 flat angles C4'-P-C4' energy: -142.242 flat angles P-C4'-P energy: -73.504 tors. eta vs tors. theta energy: -160.003 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2740.343694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.343694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.064656 (E_RNA) where: Base-Base interactions energy: -1877.674 where: short stacking energy: -791.008 Base-Backbone interact. energy: -6.864 local terms energy: -857.526115 where: bonds (distance) C4'-P energy: -150.821 bonds (distance) P-C4' energy: -160.164 flat angles C4'-P-C4' energy: -171.099 flat angles P-C4'-P energy: -136.089 tors. eta vs tors. theta energy: -239.353 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2627.148922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.148922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.768334 (E_RNA) where: Base-Base interactions energy: -1794.961 where: short stacking energy: -788.273 Base-Backbone interact. energy: -0.613 local terms energy: -836.194714 where: bonds (distance) C4'-P energy: -139.820 bonds (distance) P-C4' energy: -157.806 flat angles C4'-P-C4' energy: -178.468 flat angles P-C4'-P energy: -117.005 tors. eta vs tors. theta energy: -243.096 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2589.279300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.279300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.903965 (E_RNA) where: Base-Base interactions energy: -1796.856 where: short stacking energy: -734.902 Base-Backbone interact. energy: -3.522 local terms energy: -792.525798 where: bonds (distance) C4'-P energy: -140.082 bonds (distance) P-C4' energy: -141.720 flat angles C4'-P-C4' energy: -179.682 flat angles P-C4'-P energy: -101.666 tors. eta vs tors. theta energy: -229.375 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2457.056137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.056137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.187381 (E_RNA) where: Base-Base interactions energy: -1716.125 where: short stacking energy: -725.805 Base-Backbone interact. energy: -4.445 local terms energy: -740.617547 where: bonds (distance) C4'-P energy: -144.306 bonds (distance) P-C4' energy: -138.113 flat angles C4'-P-C4' energy: -154.652 flat angles P-C4'-P energy: -105.414 tors. eta vs tors. theta energy: -198.134 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2399.946055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.946055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.614056 (E_RNA) where: Base-Base interactions energy: -1672.501 where: short stacking energy: -671.345 Base-Backbone interact. energy: -2.550 local terms energy: -727.563970 where: bonds (distance) C4'-P energy: -142.293 bonds (distance) P-C4' energy: -127.849 flat angles C4'-P-C4' energy: -159.048 flat angles P-C4'-P energy: -100.336 tors. eta vs tors. theta energy: -198.039 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2275.926716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.926716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.966128 (E_RNA) where: Base-Base interactions energy: -1577.734 where: short stacking energy: -651.748 Base-Backbone interact. energy: -3.717 local terms energy: -697.515413 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -128.960 flat angles C4'-P-C4' energy: -147.836 flat angles P-C4'-P energy: -115.668 tors. eta vs tors. theta energy: -185.557 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2192.386811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.386811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.033106 (E_RNA) where: Base-Base interactions energy: -1546.012 where: short stacking energy: -625.401 Base-Backbone interact. energy: -1.974 local terms energy: -649.047622 where: bonds (distance) C4'-P energy: -137.365 bonds (distance) P-C4' energy: -125.780 flat angles C4'-P-C4' energy: -142.477 flat angles P-C4'-P energy: -73.463 tors. eta vs tors. theta energy: -169.963 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2136.108333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.108333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.147906 (E_RNA) where: Base-Base interactions energy: -1498.973 where: short stacking energy: -603.627 Base-Backbone interact. energy: -5.356 local terms energy: -635.818487 where: bonds (distance) C4'-P energy: -120.726 bonds (distance) P-C4' energy: -95.598 flat angles C4'-P-C4' energy: -153.952 flat angles P-C4'-P energy: -99.484 tors. eta vs tors. theta energy: -166.059 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2010.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.416079 (E_RNA) where: Base-Base interactions energy: -1411.846 where: short stacking energy: -573.499 Base-Backbone interact. energy: -1.289 local terms energy: -604.280908 where: bonds (distance) C4'-P energy: -129.463 bonds (distance) P-C4' energy: -120.740 flat angles C4'-P-C4' energy: -128.372 flat angles P-C4'-P energy: -73.819 tors. eta vs tors. theta energy: -151.887 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1926.929849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.929849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.549023 (E_RNA) where: Base-Base interactions energy: -1366.135 where: short stacking energy: -532.700 Base-Backbone interact. energy: 6.278 local terms energy: -575.691459 where: bonds (distance) C4'-P energy: -111.155 bonds (distance) P-C4' energy: -120.642 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -78.460 tors. eta vs tors. theta energy: -123.730 Dist. restrs. and SS energy: 8.619 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2747.332583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.332583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.108849 (E_RNA) where: Base-Base interactions energy: -1903.990 where: short stacking energy: -815.792 Base-Backbone interact. energy: -5.383 local terms energy: -840.735739 where: bonds (distance) C4'-P energy: -155.007 bonds (distance) P-C4' energy: -142.552 flat angles C4'-P-C4' energy: -177.612 flat angles P-C4'-P energy: -123.782 tors. eta vs tors. theta energy: -241.782 Dist. restrs. and SS energy: 2.776 (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: 153 Temperature: 0.950000 Total energy: -2611.337456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.337456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.873383 (E_RNA) where: Base-Base interactions energy: -1803.274 where: short stacking energy: -751.355 Base-Backbone interact. energy: -5.709 local terms energy: -806.890358 where: bonds (distance) C4'-P energy: -122.603 bonds (distance) P-C4' energy: -167.062 flat angles C4'-P-C4' energy: -172.015 flat angles P-C4'-P energy: -114.869 tors. eta vs tors. theta energy: -230.342 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2600.065284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.065284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.397816 (E_RNA) where: Base-Base interactions energy: -1798.620 where: short stacking energy: -759.869 Base-Backbone interact. energy: -6.357 local terms energy: -797.420442 where: bonds (distance) C4'-P energy: -137.690 bonds (distance) P-C4' energy: -140.269 flat angles C4'-P-C4' energy: -165.637 flat angles P-C4'-P energy: -114.266 tors. eta vs tors. theta energy: -239.558 Dist. restrs. and SS energy: 2.333 (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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2454.807603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.807603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.307388 (E_RNA) where: Base-Base interactions energy: -1694.424 where: short stacking energy: -706.847 Base-Backbone interact. energy: -2.724 local terms energy: -762.159663 where: bonds (distance) C4'-P energy: -142.625 bonds (distance) P-C4' energy: -141.159 flat angles C4'-P-C4' energy: -151.391 flat angles P-C4'-P energy: -108.694 tors. eta vs tors. theta energy: -218.290 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2410.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.346464 (E_RNA) where: Base-Base interactions energy: -1680.568 where: short stacking energy: -683.835 Base-Backbone interact. energy: -4.689 local terms energy: -728.089442 where: bonds (distance) C4'-P energy: -143.365 bonds (distance) P-C4' energy: -118.223 flat angles C4'-P-C4' energy: -157.247 flat angles P-C4'-P energy: -106.418 tors. eta vs tors. theta energy: -202.836 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2248.072465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.072465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.733371 (E_RNA) where: Base-Base interactions energy: -1506.510 where: short stacking energy: -612.921 Base-Backbone interact. energy: -4.328 local terms energy: -740.895088 where: bonds (distance) C4'-P energy: -140.598 bonds (distance) P-C4' energy: -162.667 flat angles C4'-P-C4' energy: -153.450 flat angles P-C4'-P energy: -105.187 tors. eta vs tors. theta energy: -178.992 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2158.250607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.250607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.797225 (E_RNA) where: Base-Base interactions energy: -1498.439 where: short stacking energy: -581.402 Base-Backbone interact. energy: -0.890 local terms energy: -663.468263 where: bonds (distance) C4'-P energy: -135.509 bonds (distance) P-C4' energy: -140.530 flat angles C4'-P-C4' energy: -151.070 flat angles P-C4'-P energy: -85.481 tors. eta vs tors. theta energy: -150.879 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2101.387587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.387587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.594096 (E_RNA) where: Base-Base interactions energy: -1464.813 where: short stacking energy: -579.271 Base-Backbone interact. energy: -0.849 local terms energy: -641.931792 where: bonds (distance) C4'-P energy: -107.575 bonds (distance) P-C4' energy: -135.925 flat angles C4'-P-C4' energy: -155.173 flat angles P-C4'-P energy: -85.905 tors. eta vs tors. theta energy: -157.354 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1989.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.714699 (E_RNA) where: Base-Base interactions energy: -1405.412 where: short stacking energy: -566.126 Base-Backbone interact. energy: -0.218 local terms energy: -592.084286 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -130.347 flat angles C4'-P-C4' energy: -143.078 flat angles P-C4'-P energy: -78.917 tors. eta vs tors. theta energy: -156.299 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1943.074898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.074898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.191094 (E_RNA) where: Base-Base interactions energy: -1352.391 where: short stacking energy: -528.752 Base-Backbone interact. energy: -0.954 local terms energy: -600.846015 where: bonds (distance) C4'-P energy: -120.341 bonds (distance) P-C4' energy: -127.821 flat angles C4'-P-C4' energy: -128.932 flat angles P-C4'-P energy: -91.026 tors. eta vs tors. theta energy: -132.726 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2728.785512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.785512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.999443 (E_RNA) where: Base-Base interactions energy: -1880.831 where: short stacking energy: -810.152 Base-Backbone interact. energy: -2.557 local terms energy: -847.610967 where: bonds (distance) C4'-P energy: -145.694 bonds (distance) P-C4' energy: -159.157 flat angles C4'-P-C4' energy: -175.758 flat angles P-C4'-P energy: -119.480 tors. eta vs tors. theta energy: -247.521 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2632.915141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.915141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.123949 (E_RNA) where: Base-Base interactions energy: -1830.565 where: short stacking energy: -758.206 Base-Backbone interact. energy: -2.246 local terms energy: -803.312102 where: bonds (distance) C4'-P energy: -146.520 bonds (distance) P-C4' energy: -137.519 flat angles C4'-P-C4' energy: -171.329 flat angles P-C4'-P energy: -117.218 tors. eta vs tors. theta energy: -230.725 Dist. restrs. and SS energy: 3.209 (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: 154 Temperature: 1.000000 Total energy: -2609.456789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.456789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.009750 (E_RNA) where: Base-Base interactions energy: -1835.198 where: short stacking energy: -771.043 Base-Backbone interact. energy: -1.708 local terms energy: -775.103547 where: bonds (distance) C4'-P energy: -126.532 bonds (distance) P-C4' energy: -143.137 flat angles C4'-P-C4' energy: -158.717 flat angles P-C4'-P energy: -112.324 tors. eta vs tors. theta energy: -234.394 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2506.185544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.185544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.810920 (E_RNA) where: Base-Base interactions energy: -1759.719 where: short stacking energy: -726.896 Base-Backbone interact. energy: -1.901 local terms energy: -749.191063 where: bonds (distance) C4'-P energy: -132.882 bonds (distance) P-C4' energy: -131.575 flat angles C4'-P-C4' energy: -173.643 flat angles P-C4'-P energy: -99.877 tors. eta vs tors. theta energy: -211.214 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2397.585631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.585631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.308320 (E_RNA) where: Base-Base interactions energy: -1670.211 where: short stacking energy: -694.796 Base-Backbone interact. energy: -0.924 local terms energy: -730.173006 where: bonds (distance) C4'-P energy: -135.636 bonds (distance) P-C4' energy: -125.593 flat angles C4'-P-C4' energy: -162.232 flat angles P-C4'-P energy: -106.129 tors. eta vs tors. theta energy: -200.583 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2305.183323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.183323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.650498 (E_RNA) where: Base-Base interactions energy: -1604.028 where: short stacking energy: -662.862 Base-Backbone interact. energy: 4.750 local terms energy: -710.372089 where: bonds (distance) C4'-P energy: -115.546 bonds (distance) P-C4' energy: -143.771 flat angles C4'-P-C4' energy: -167.233 flat angles P-C4'-P energy: -93.835 tors. eta vs tors. theta energy: -189.987 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2161.200770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.200770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.304461 (E_RNA) where: Base-Base interactions energy: -1519.071 where: short stacking energy: -606.789 Base-Backbone interact. energy: -0.662 local terms energy: -645.572070 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -126.348 flat angles C4'-P-C4' energy: -143.713 flat angles P-C4'-P energy: -80.284 tors. eta vs tors. theta energy: -165.792 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2125.773899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.773899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.621961 (E_RNA) where: Base-Base interactions energy: -1499.213 where: short stacking energy: -591.714 Base-Backbone interact. energy: -2.108 local terms energy: -628.301866 where: bonds (distance) C4'-P energy: -104.732 bonds (distance) P-C4' energy: -125.574 flat angles C4'-P-C4' energy: -130.984 flat angles P-C4'-P energy: -100.998 tors. eta vs tors. theta energy: -166.014 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1978.279462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.279462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.221963 (E_RNA) where: Base-Base interactions energy: -1412.415 where: short stacking energy: -542.290 Base-Backbone interact. energy: -1.012 local terms energy: -572.795637 where: bonds (distance) C4'-P energy: -120.637 bonds (distance) P-C4' energy: -120.213 flat angles C4'-P-C4' energy: -128.871 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -131.800 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1964.102780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.102780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.874307 (E_RNA) where: Base-Base interactions energy: -1336.938 where: short stacking energy: -522.403 Base-Backbone interact. energy: -1.972 local terms energy: -631.964129 where: bonds (distance) C4'-P energy: -122.364 bonds (distance) P-C4' energy: -143.144 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -81.784 tors. eta vs tors. theta energy: -162.252 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2738.557682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.557682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.637745 (E_RNA) where: Base-Base interactions energy: -1918.656 where: short stacking energy: -815.682 Base-Backbone interact. energy: -2.573 local terms energy: -820.408709 where: bonds (distance) C4'-P energy: -146.918 bonds (distance) P-C4' energy: -142.155 flat angles C4'-P-C4' energy: -184.152 flat angles P-C4'-P energy: -109.385 tors. eta vs tors. theta energy: -237.798 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2632.628812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.628812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.921500 (E_RNA) where: Base-Base interactions energy: -1812.397 where: short stacking energy: -783.671 Base-Backbone interact. energy: 1.057 local terms energy: -823.581166 where: bonds (distance) C4'-P energy: -157.503 bonds (distance) P-C4' energy: -142.110 flat angles C4'-P-C4' energy: -172.767 flat angles P-C4'-P energy: -107.536 tors. eta vs tors. theta energy: -243.665 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2605.706101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.706101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.353699 (E_RNA) where: Base-Base interactions energy: -1815.444 where: short stacking energy: -789.206 Base-Backbone interact. energy: -0.714 local terms energy: -795.196276 where: bonds (distance) C4'-P energy: -133.344 bonds (distance) P-C4' energy: -131.228 flat angles C4'-P-C4' energy: -170.596 flat angles P-C4'-P energy: -124.271 tors. eta vs tors. theta energy: -235.757 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2475.126087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.126087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.105387 (E_RNA) where: Base-Base interactions energy: -1739.640 where: short stacking energy: -704.425 Base-Backbone interact. energy: -1.967 local terms energy: -737.497682 where: bonds (distance) C4'-P energy: -137.966 bonds (distance) P-C4' energy: -129.637 flat angles C4'-P-C4' energy: -153.769 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -215.174 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: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2376.452756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.452756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.404337 (E_RNA) where: Base-Base interactions energy: -1686.044 where: short stacking energy: -702.213 Base-Backbone interact. energy: -2.158 local terms energy: -692.202260 where: bonds (distance) C4'-P energy: -129.799 bonds (distance) P-C4' energy: -152.053 flat angles C4'-P-C4' energy: -141.807 flat angles P-C4'-P energy: -77.346 tors. eta vs tors. theta energy: -191.198 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2245.749793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.749793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.413372 (E_RNA) where: Base-Base interactions energy: -1551.254 where: short stacking energy: -623.188 Base-Backbone interact. energy: -1.457 local terms energy: -695.701962 where: bonds (distance) C4'-P energy: -123.875 bonds (distance) P-C4' energy: -132.195 flat angles C4'-P-C4' energy: -163.325 flat angles P-C4'-P energy: -98.054 tors. eta vs tors. theta energy: -178.254 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: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2180.737671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.737671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.000258 (E_RNA) where: Base-Base interactions energy: -1522.010 where: short stacking energy: -619.822 Base-Backbone interact. energy: 1.469 local terms energy: -665.459417 where: bonds (distance) C4'-P energy: -112.204 bonds (distance) P-C4' energy: -145.625 flat angles C4'-P-C4' energy: -133.425 flat angles P-C4'-P energy: -103.299 tors. eta vs tors. theta energy: -170.906 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2098.917981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.917981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.953178 (E_RNA) where: Base-Base interactions energy: -1451.520 where: short stacking energy: -599.115 Base-Backbone interact. energy: -2.145 local terms energy: -650.289006 where: bonds (distance) C4'-P energy: -123.271 bonds (distance) P-C4' energy: -116.243 flat angles C4'-P-C4' energy: -151.542 flat angles P-C4'-P energy: -86.944 tors. eta vs tors. theta energy: -172.288 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1992.488412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.488412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.239856 (E_RNA) where: Base-Base interactions energy: -1367.384 where: short stacking energy: -545.961 Base-Backbone interact. energy: -1.418 local terms energy: -627.437805 where: bonds (distance) C4'-P energy: -137.528 bonds (distance) P-C4' energy: -114.989 flat angles C4'-P-C4' energy: -132.739 flat angles P-C4'-P energy: -92.376 tors. eta vs tors. theta energy: -149.806 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1963.796486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.796486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.239443 (E_RNA) where: Base-Base interactions energy: -1371.300 where: short stacking energy: -569.888 Base-Backbone interact. energy: 1.099 local terms energy: -601.038795 where: bonds (distance) C4'-P energy: -115.405 bonds (distance) P-C4' energy: -120.879 flat angles C4'-P-C4' energy: -116.477 flat angles P-C4'-P energy: -76.432 tors. eta vs tors. theta energy: -171.845 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2734.966271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.966271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.272390 (E_RNA) where: Base-Base interactions energy: -1905.107 where: short stacking energy: -816.314 Base-Backbone interact. energy: -1.901 local terms energy: -831.264432 where: bonds (distance) C4'-P energy: -138.791 bonds (distance) P-C4' energy: -159.074 flat angles C4'-P-C4' energy: -180.104 flat angles P-C4'-P energy: -110.540 tors. eta vs tors. theta energy: -242.756 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2668.566525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.566525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.050399 (E_RNA) where: Base-Base interactions energy: -1858.258 where: short stacking energy: -779.458 Base-Backbone interact. energy: -1.933 local terms energy: -809.859069 where: bonds (distance) C4'-P energy: -131.610 bonds (distance) P-C4' energy: -152.282 flat angles C4'-P-C4' energy: -185.815 flat angles P-C4'-P energy: -109.291 tors. eta vs tors. theta energy: -230.861 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2569.907718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.907718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.886829 (E_RNA) where: Base-Base interactions energy: -1767.461 where: short stacking energy: -773.178 Base-Backbone interact. energy: -2.713 local terms energy: -804.712277 where: bonds (distance) C4'-P energy: -140.083 bonds (distance) P-C4' energy: -143.832 flat angles C4'-P-C4' energy: -172.933 flat angles P-C4'-P energy: -109.131 tors. eta vs tors. theta energy: -238.733 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2442.919779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.919779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.634832 (E_RNA) where: Base-Base interactions energy: -1690.897 where: short stacking energy: -722.391 Base-Backbone interact. energy: -5.117 local terms energy: -749.620360 where: bonds (distance) C4'-P energy: -121.563 bonds (distance) P-C4' energy: -157.267 flat angles C4'-P-C4' energy: -161.524 flat angles P-C4'-P energy: -110.250 tors. eta vs tors. theta energy: -199.016 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2346.257703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.257703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.016824 (E_RNA) where: Base-Base interactions energy: -1625.472 where: short stacking energy: -694.759 Base-Backbone interact. energy: -3.804 local terms energy: -719.740047 where: bonds (distance) C4'-P energy: -118.684 bonds (distance) P-C4' energy: -127.675 flat angles C4'-P-C4' energy: -162.720 flat angles P-C4'-P energy: -113.574 tors. eta vs tors. theta energy: -197.087 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2294.985040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.985040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.676961 (E_RNA) where: Base-Base interactions energy: -1594.291 where: short stacking energy: -668.084 Base-Backbone interact. energy: -2.793 local terms energy: -702.593471 where: bonds (distance) C4'-P energy: -125.823 bonds (distance) P-C4' energy: -140.916 flat angles C4'-P-C4' energy: -165.753 flat angles P-C4'-P energy: -82.729 tors. eta vs tors. theta energy: -187.373 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2212.853493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.853493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.151049 (E_RNA) where: Base-Base interactions energy: -1526.095 where: short stacking energy: -646.361 Base-Backbone interact. energy: 1.446 local terms energy: -694.502552 where: bonds (distance) C4'-P energy: -141.695 bonds (distance) P-C4' energy: -141.472 flat angles C4'-P-C4' energy: -147.463 flat angles P-C4'-P energy: -79.130 tors. eta vs tors. theta energy: -184.742 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2113.307723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.307723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.628572 (E_RNA) where: Base-Base interactions energy: -1470.533 where: short stacking energy: -593.210 Base-Backbone interact. energy: -1.433 local terms energy: -644.662825 where: bonds (distance) C4'-P energy: -110.393 bonds (distance) P-C4' energy: -130.084 flat angles C4'-P-C4' energy: -136.623 flat angles P-C4'-P energy: -98.298 tors. eta vs tors. theta energy: -169.264 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2038.788115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.413846 (E_RNA) where: Base-Base interactions energy: -1414.593 where: short stacking energy: -568.557 Base-Backbone interact. energy: -0.279 local terms energy: -629.541180 where: bonds (distance) C4'-P energy: -130.276 bonds (distance) P-C4' energy: -112.104 flat angles C4'-P-C4' energy: -138.379 flat angles P-C4'-P energy: -84.856 tors. eta vs tors. theta energy: -163.926 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1957.593781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.593781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.433869 (E_RNA) where: Base-Base interactions energy: -1382.059 where: short stacking energy: -553.541 Base-Backbone interact. energy: 0.614 local terms energy: -584.988452 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -131.990 flat angles C4'-P-C4' energy: -125.266 flat angles P-C4'-P energy: -70.984 tors. eta vs tors. theta energy: -149.997 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2763.568943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.568943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.928920 (E_RNA) where: Base-Base interactions energy: -1911.310 where: short stacking energy: -806.253 Base-Backbone interact. energy: -5.042 local terms energy: -848.576955 where: bonds (distance) C4'-P energy: -163.444 bonds (distance) P-C4' energy: -161.892 flat angles C4'-P-C4' energy: -172.811 flat angles P-C4'-P energy: -108.260 tors. eta vs tors. theta energy: -242.170 Dist. restrs. and SS energy: 1.360 (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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2706.317583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.317583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.946041 (E_RNA) where: Base-Base interactions energy: -1861.452 where: short stacking energy: -819.882 Base-Backbone interact. energy: -1.906 local terms energy: -845.587323 where: bonds (distance) C4'-P energy: -154.815 bonds (distance) P-C4' energy: -152.020 flat angles C4'-P-C4' energy: -176.100 flat angles P-C4'-P energy: -116.051 tors. eta vs tors. theta energy: -246.602 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2559.605811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.605811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.083799 (E_RNA) where: Base-Base interactions energy: -1740.816 where: short stacking energy: -782.728 Base-Backbone interact. energy: -2.379 local terms energy: -820.888395 where: bonds (distance) C4'-P energy: -139.161 bonds (distance) P-C4' energy: -139.823 flat angles C4'-P-C4' energy: -176.832 flat angles P-C4'-P energy: -116.115 tors. eta vs tors. theta energy: -248.958 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2397.631953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.631953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.265755 (E_RNA) where: Base-Base interactions energy: -1665.778 where: short stacking energy: -698.096 Base-Backbone interact. energy: -3.811 local terms energy: -734.676590 where: bonds (distance) C4'-P energy: -143.828 bonds (distance) P-C4' energy: -132.558 flat angles C4'-P-C4' energy: -164.370 flat angles P-C4'-P energy: -89.081 tors. eta vs tors. theta energy: -204.839 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2337.047748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.047748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.439711 (E_RNA) where: Base-Base interactions energy: -1626.087 where: short stacking energy: -681.631 Base-Backbone interact. energy: -0.688 local terms energy: -713.664864 where: bonds (distance) C4'-P energy: -132.474 bonds (distance) P-C4' energy: -127.825 flat angles C4'-P-C4' energy: -162.403 flat angles P-C4'-P energy: -93.152 tors. eta vs tors. theta energy: -197.812 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2260.904652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.904652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.700239 (E_RNA) where: Base-Base interactions energy: -1588.084 where: short stacking energy: -673.634 Base-Backbone interact. energy: -3.191 local terms energy: -673.424880 where: bonds (distance) C4'-P energy: -115.489 bonds (distance) P-C4' energy: -113.747 flat angles C4'-P-C4' energy: -159.671 flat angles P-C4'-P energy: -94.076 tors. eta vs tors. theta energy: -190.442 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2215.482310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.482310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.781325 (E_RNA) where: Base-Base interactions energy: -1552.837 where: short stacking energy: -625.087 Base-Backbone interact. energy: 1.929 local terms energy: -667.873446 where: bonds (distance) C4'-P energy: -135.679 bonds (distance) P-C4' energy: -116.349 flat angles C4'-P-C4' energy: -136.333 flat angles P-C4'-P energy: -101.677 tors. eta vs tors. theta energy: -177.835 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2096.079692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.079692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.008400 (E_RNA) where: Base-Base interactions energy: -1451.584 where: short stacking energy: -605.602 Base-Backbone interact. energy: -0.878 local terms energy: -650.546280 where: bonds (distance) C4'-P energy: -120.607 bonds (distance) P-C4' energy: -118.262 flat angles C4'-P-C4' energy: -145.298 flat angles P-C4'-P energy: -94.912 tors. eta vs tors. theta energy: -171.466 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2008.233132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.233132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.017664 (E_RNA) where: Base-Base interactions energy: -1431.722 where: short stacking energy: -554.952 Base-Backbone interact. energy: -3.641 local terms energy: -577.654553 where: bonds (distance) C4'-P energy: -112.474 bonds (distance) P-C4' energy: -112.112 flat angles C4'-P-C4' energy: -143.196 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -147.725 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1939.584511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.584511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.942203 (E_RNA) where: Base-Base interactions energy: -1361.469 where: short stacking energy: -566.203 Base-Backbone interact. energy: -0.516 local terms energy: -584.957827 where: bonds (distance) C4'-P energy: -97.059 bonds (distance) P-C4' energy: -110.263 flat angles C4'-P-C4' energy: -133.882 flat angles P-C4'-P energy: -89.302 tors. eta vs tors. theta energy: -154.451 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2767.719756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.719756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.283629 (E_RNA) where: Base-Base interactions energy: -1910.207 where: short stacking energy: -813.088 Base-Backbone interact. energy: -2.916 local terms energy: -856.160435 where: bonds (distance) C4'-P energy: -154.538 bonds (distance) P-C4' energy: -151.838 flat angles C4'-P-C4' energy: -183.792 flat angles P-C4'-P energy: -119.489 tors. eta vs tors. theta energy: -246.504 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2653.420146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.420146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.795481 (E_RNA) where: Base-Base interactions energy: -1790.472 where: short stacking energy: -801.812 Base-Backbone interact. energy: -3.182 local terms energy: -864.140751 where: bonds (distance) C4'-P energy: -153.518 bonds (distance) P-C4' energy: -163.966 flat angles C4'-P-C4' energy: -177.773 flat angles P-C4'-P energy: -117.298 tors. eta vs tors. theta energy: -251.586 Dist. restrs. and SS energy: 4.375 (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: 158 Temperature: 1.000000 Total energy: -2551.807120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.807120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.245990 (E_RNA) where: Base-Base interactions energy: -1756.145 where: short stacking energy: -759.102 Base-Backbone interact. energy: -1.643 local terms energy: -799.457862 where: bonds (distance) C4'-P energy: -140.793 bonds (distance) P-C4' energy: -139.328 flat angles C4'-P-C4' energy: -174.694 flat angles P-C4'-P energy: -115.808 tors. eta vs tors. theta energy: -228.835 Dist. restrs. and SS energy: 5.439 (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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2431.119357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.119357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.083689 (E_RNA) where: Base-Base interactions energy: -1654.105 where: short stacking energy: -697.841 Base-Backbone interact. energy: -1.774 local terms energy: -779.205460 where: bonds (distance) C4'-P energy: -141.256 bonds (distance) P-C4' energy: -155.087 flat angles C4'-P-C4' energy: -158.471 flat angles P-C4'-P energy: -117.299 tors. eta vs tors. theta energy: -207.093 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2380.847114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.847114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.083811 (E_RNA) where: Base-Base interactions energy: -1659.248 where: short stacking energy: -684.553 Base-Backbone interact. energy: -0.909 local terms energy: -723.926978 where: bonds (distance) C4'-P energy: -132.886 bonds (distance) P-C4' energy: -126.359 flat angles C4'-P-C4' energy: -149.461 flat angles P-C4'-P energy: -111.278 tors. eta vs tors. theta energy: -203.943 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2269.797033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.797033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.314807 (E_RNA) where: Base-Base interactions energy: -1559.330 where: short stacking energy: -641.394 Base-Backbone interact. energy: -1.771 local terms energy: -712.213869 where: bonds (distance) C4'-P energy: -134.287 bonds (distance) P-C4' energy: -119.251 flat angles C4'-P-C4' energy: -154.113 flat angles P-C4'-P energy: -109.527 tors. eta vs tors. theta energy: -195.036 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2149.000998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.000998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.966147 (E_RNA) where: Base-Base interactions energy: -1515.841 where: short stacking energy: -612.000 Base-Backbone interact. energy: -3.744 local terms energy: -635.381432 where: bonds (distance) C4'-P energy: -126.756 bonds (distance) P-C4' energy: -128.687 flat angles C4'-P-C4' energy: -146.610 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -160.509 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2172.350457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.350457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.693674 (E_RNA) where: Base-Base interactions energy: -1511.517 where: short stacking energy: -608.529 Base-Backbone interact. energy: 0.332 local terms energy: -663.508874 where: bonds (distance) C4'-P energy: -135.626 bonds (distance) P-C4' energy: -114.163 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -87.777 tors. eta vs tors. theta energy: -174.365 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2025.712479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.712479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.788538 (E_RNA) where: Base-Base interactions energy: -1430.508 where: short stacking energy: -565.209 Base-Backbone interact. energy: -3.001 local terms energy: -596.279472 where: bonds (distance) C4'-P energy: -119.693 bonds (distance) P-C4' energy: -114.172 flat angles C4'-P-C4' energy: -131.021 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -168.914 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1923.464756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.464756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.684108 (E_RNA) where: Base-Base interactions energy: -1349.501 where: short stacking energy: -543.934 Base-Backbone interact. energy: -3.475 local terms energy: -583.707382 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -124.085 flat angles C4'-P-C4' energy: -139.360 flat angles P-C4'-P energy: -64.843 tors. eta vs tors. theta energy: -140.793 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2702.497484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.497484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.108649 (E_RNA) where: Base-Base interactions energy: -1842.806 where: short stacking energy: -774.349 Base-Backbone interact. energy: -5.556 local terms energy: -856.746973 where: bonds (distance) C4'-P energy: -151.599 bonds (distance) P-C4' energy: -162.367 flat angles C4'-P-C4' energy: -176.236 flat angles P-C4'-P energy: -125.470 tors. eta vs tors. theta energy: -241.076 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2636.657274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.657274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.374046 (E_RNA) where: Base-Base interactions energy: -1807.500 where: short stacking energy: -770.062 Base-Backbone interact. energy: -4.327 local terms energy: -828.547059 where: bonds (distance) C4'-P energy: -155.394 bonds (distance) P-C4' energy: -150.543 flat angles C4'-P-C4' energy: -170.400 flat angles P-C4'-P energy: -118.195 tors. eta vs tors. theta energy: -234.015 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2615.844614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.844614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.734636 (E_RNA) where: Base-Base interactions energy: -1804.278 where: short stacking energy: -759.008 Base-Backbone interact. energy: -3.019 local terms energy: -810.437255 where: bonds (distance) C4'-P energy: -122.069 bonds (distance) P-C4' energy: -150.571 flat angles C4'-P-C4' energy: -175.800 flat angles P-C4'-P energy: -115.520 tors. eta vs tors. theta energy: -246.477 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2475.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.497077 (E_RNA) where: Base-Base interactions energy: -1744.541 where: short stacking energy: -740.723 Base-Backbone interact. energy: 6.530 local terms energy: -744.486568 where: bonds (distance) C4'-P energy: -135.284 bonds (distance) P-C4' energy: -120.735 flat angles C4'-P-C4' energy: -163.337 flat angles P-C4'-P energy: -103.260 tors. eta vs tors. theta energy: -221.870 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2395.811897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.811897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.139691 (E_RNA) where: Base-Base interactions energy: -1650.246 where: short stacking energy: -693.130 Base-Backbone interact. energy: -0.958 local terms energy: -746.935758 where: bonds (distance) C4'-P energy: -147.965 bonds (distance) P-C4' energy: -142.376 flat angles C4'-P-C4' energy: -152.166 flat angles P-C4'-P energy: -99.858 tors. eta vs tors. theta energy: -204.571 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: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2294.786177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.786177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.122310 (E_RNA) where: Base-Base interactions energy: -1585.688 where: short stacking energy: -671.273 Base-Backbone interact. energy: -1.398 local terms energy: -712.036045 where: bonds (distance) C4'-P energy: -120.851 bonds (distance) P-C4' energy: -123.379 flat angles C4'-P-C4' energy: -154.453 flat angles P-C4'-P energy: -115.203 tors. eta vs tors. theta energy: -198.150 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2198.184749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.184749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.395097 (E_RNA) where: Base-Base interactions energy: -1534.952 where: short stacking energy: -661.131 Base-Backbone interact. energy: -2.377 local terms energy: -665.066121 where: bonds (distance) C4'-P energy: -94.723 bonds (distance) P-C4' energy: -129.825 flat angles C4'-P-C4' energy: -147.683 flat angles P-C4'-P energy: -93.596 tors. eta vs tors. theta energy: -199.239 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2158.736078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.736078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.685920 (E_RNA) where: Base-Base interactions energy: -1506.704 where: short stacking energy: -603.737 Base-Backbone interact. energy: 1.493 local terms energy: -656.474818 where: bonds (distance) C4'-P energy: -129.143 bonds (distance) P-C4' energy: -123.632 flat angles C4'-P-C4' energy: -142.580 flat angles P-C4'-P energy: -82.582 tors. eta vs tors. theta energy: -178.538 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2028.798700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.798700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.252941 (E_RNA) where: Base-Base interactions energy: -1444.495 where: short stacking energy: -566.734 Base-Backbone interact. energy: -1.003 local terms energy: -585.755272 where: bonds (distance) C4'-P energy: -128.093 bonds (distance) P-C4' energy: -133.360 flat angles C4'-P-C4' energy: -115.005 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -142.990 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1982.556562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.556562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.865947 (E_RNA) where: Base-Base interactions energy: -1377.972 where: short stacking energy: -541.127 Base-Backbone interact. energy: -1.179 local terms energy: -609.714198 where: bonds (distance) C4'-P energy: -122.491 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -129.879 flat angles P-C4'-P energy: -81.029 tors. eta vs tors. theta energy: -147.244 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2739.806750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.806750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.241865 (E_RNA) where: Base-Base interactions energy: -1883.078 where: short stacking energy: -817.001 Base-Backbone interact. energy: -3.220 local terms energy: -855.944229 where: bonds (distance) C4'-P energy: -144.986 bonds (distance) P-C4' energy: -162.858 flat angles C4'-P-C4' energy: -183.179 flat angles P-C4'-P energy: -119.965 tors. eta vs tors. theta energy: -244.956 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2663.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.669755 (E_RNA) where: Base-Base interactions energy: -1817.909 where: short stacking energy: -807.115 Base-Backbone interact. energy: -0.445 local terms energy: -849.315465 where: bonds (distance) C4'-P energy: -146.629 bonds (distance) P-C4' energy: -152.157 flat angles C4'-P-C4' energy: -184.826 flat angles P-C4'-P energy: -118.526 tors. eta vs tors. theta energy: -247.178 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2632.112662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.112662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.675654 (E_RNA) where: Base-Base interactions energy: -1841.317 where: short stacking energy: -780.859 Base-Backbone interact. energy: -5.025 local terms energy: -790.334151 where: bonds (distance) C4'-P energy: -128.660 bonds (distance) P-C4' energy: -140.447 flat angles C4'-P-C4' energy: -171.618 flat angles P-C4'-P energy: -108.374 tors. eta vs tors. theta energy: -241.236 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2457.589791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.589791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.104903 (E_RNA) where: Base-Base interactions energy: -1672.964 where: short stacking energy: -715.870 Base-Backbone interact. energy: 3.306 local terms energy: -792.446805 where: bonds (distance) C4'-P energy: -161.567 bonds (distance) P-C4' energy: -140.272 flat angles C4'-P-C4' energy: -169.848 flat angles P-C4'-P energy: -116.517 tors. eta vs tors. theta energy: -204.242 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2411.815310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.815310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.961734 (E_RNA) where: Base-Base interactions energy: -1650.895 where: short stacking energy: -703.217 Base-Backbone interact. energy: 1.599 local terms energy: -766.665202 where: bonds (distance) C4'-P energy: -134.529 bonds (distance) P-C4' energy: -145.639 flat angles C4'-P-C4' energy: -168.011 flat angles P-C4'-P energy: -106.170 tors. eta vs tors. theta energy: -212.316 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2336.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.629611 (E_RNA) where: Base-Base interactions energy: -1643.914 where: short stacking energy: -691.155 Base-Backbone interact. energy: -3.037 local terms energy: -696.678487 where: bonds (distance) C4'-P energy: -129.366 bonds (distance) P-C4' energy: -128.122 flat angles C4'-P-C4' energy: -161.679 flat angles P-C4'-P energy: -75.413 tors. eta vs tors. theta energy: -202.097 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2172.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.728970 (E_RNA) where: Base-Base interactions energy: -1520.152 where: short stacking energy: -627.953 Base-Backbone interact. energy: 2.214 local terms energy: -660.791004 where: bonds (distance) C4'-P energy: -109.826 bonds (distance) P-C4' energy: -136.156 flat angles C4'-P-C4' energy: -135.386 flat angles P-C4'-P energy: -95.844 tors. eta vs tors. theta energy: -183.580 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2148.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.826420 (E_RNA) where: Base-Base interactions energy: -1492.232 where: short stacking energy: -609.458 Base-Backbone interact. energy: -3.181 local terms energy: -659.412515 where: bonds (distance) C4'-P energy: -112.225 bonds (distance) P-C4' energy: -133.501 flat angles C4'-P-C4' energy: -143.540 flat angles P-C4'-P energy: -92.552 tors. eta vs tors. theta energy: -177.593 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2033.346943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.346943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.047206 (E_RNA) where: Base-Base interactions energy: -1390.976 where: short stacking energy: -573.142 Base-Backbone interact. energy: -2.052 local terms energy: -647.019977 where: bonds (distance) C4'-P energy: -122.640 bonds (distance) P-C4' energy: -138.204 flat angles C4'-P-C4' energy: -135.618 flat angles P-C4'-P energy: -88.506 tors. eta vs tors. theta energy: -162.052 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1927.144461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.144461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.986632 (E_RNA) where: Base-Base interactions energy: -1416.915 where: short stacking energy: -548.829 Base-Backbone interact. energy: 3.019 local terms energy: -521.090602 where: bonds (distance) C4'-P energy: -83.051 bonds (distance) P-C4' energy: -99.578 flat angles C4'-P-C4' energy: -125.067 flat angles P-C4'-P energy: -68.015 tors. eta vs tors. theta energy: -145.380 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2747.594724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.594724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.530059 (E_RNA) where: Base-Base interactions energy: -1899.659 where: short stacking energy: -799.117 Base-Backbone interact. energy: -1.091 local terms energy: -848.779862 where: bonds (distance) C4'-P energy: -158.627 bonds (distance) P-C4' energy: -151.449 flat angles C4'-P-C4' energy: -174.586 flat angles P-C4'-P energy: -121.000 tors. eta vs tors. theta energy: -243.117 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2629.335371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.335371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.860783 (E_RNA) where: Base-Base interactions energy: -1804.580 where: short stacking energy: -784.483 Base-Backbone interact. energy: -1.509 local terms energy: -828.771352 where: bonds (distance) C4'-P energy: -137.247 bonds (distance) P-C4' energy: -153.043 flat angles C4'-P-C4' energy: -170.185 flat angles P-C4'-P energy: -121.662 tors. eta vs tors. theta energy: -246.634 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2553.796154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.796154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.446458 (E_RNA) where: Base-Base interactions energy: -1781.430 where: short stacking energy: -786.929 Base-Backbone interact. energy: -3.658 local terms energy: -771.358666 where: bonds (distance) C4'-P energy: -139.783 bonds (distance) P-C4' energy: -136.045 flat angles C4'-P-C4' energy: -156.857 flat angles P-C4'-P energy: -106.950 tors. eta vs tors. theta energy: -231.723 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2483.906689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.906689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.404397 (E_RNA) where: Base-Base interactions energy: -1731.264 where: short stacking energy: -730.788 Base-Backbone interact. energy: -0.676 local terms energy: -754.464807 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -146.807 flat angles C4'-P-C4' energy: -151.455 flat angles P-C4'-P energy: -111.410 tors. eta vs tors. theta energy: -217.796 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2388.818503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.818503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.517868 (E_RNA) where: Base-Base interactions energy: -1678.382 where: short stacking energy: -672.935 Base-Backbone interact. energy: 1.460 local terms energy: -717.595343 where: bonds (distance) C4'-P energy: -128.462 bonds (distance) P-C4' energy: -137.244 flat angles C4'-P-C4' energy: -155.898 flat angles P-C4'-P energy: -97.845 tors. eta vs tors. theta energy: -198.147 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2330.972938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.972938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.057353 (E_RNA) where: Base-Base interactions energy: -1625.626 where: short stacking energy: -703.970 Base-Backbone interact. energy: -0.987 local terms energy: -715.444355 where: bonds (distance) C4'-P energy: -124.146 bonds (distance) P-C4' energy: -136.962 flat angles C4'-P-C4' energy: -151.760 flat angles P-C4'-P energy: -100.535 tors. eta vs tors. theta energy: -202.040 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2200.992125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.992125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.319260 (E_RNA) where: Base-Base interactions energy: -1539.259 where: short stacking energy: -638.006 Base-Backbone interact. energy: -3.615 local terms energy: -662.444974 where: bonds (distance) C4'-P energy: -116.368 bonds (distance) P-C4' energy: -132.965 flat angles C4'-P-C4' energy: -147.870 flat angles P-C4'-P energy: -85.892 tors. eta vs tors. theta energy: -179.350 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2150.599009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.599009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.644348 (E_RNA) where: Base-Base interactions energy: -1507.984 where: short stacking energy: -613.216 Base-Backbone interact. energy: -3.058 local terms energy: -643.601872 where: bonds (distance) C4'-P energy: -113.713 bonds (distance) P-C4' energy: -118.728 flat angles C4'-P-C4' energy: -144.269 flat angles P-C4'-P energy: -81.830 tors. eta vs tors. theta energy: -185.061 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2052.491573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.491573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.855724 (E_RNA) where: Base-Base interactions energy: -1446.739 where: short stacking energy: -567.333 Base-Backbone interact. energy: -2.155 local terms energy: -607.961772 where: bonds (distance) C4'-P energy: -102.318 bonds (distance) P-C4' energy: -127.941 flat angles C4'-P-C4' energy: -139.467 flat angles P-C4'-P energy: -77.328 tors. eta vs tors. theta energy: -160.908 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1889.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.259193 (E_RNA) where: Base-Base interactions energy: -1325.325 where: short stacking energy: -509.317 Base-Backbone interact. energy: -0.038 local terms energy: -575.896059 where: bonds (distance) C4'-P energy: -104.042 bonds (distance) P-C4' energy: -129.894 flat angles C4'-P-C4' energy: -136.517 flat angles P-C4'-P energy: -75.218 tors. eta vs tors. theta energy: -130.224 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2742.899049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.899049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.091023 (E_RNA) where: Base-Base interactions energy: -1909.228 where: short stacking energy: -820.981 Base-Backbone interact. energy: -1.074 local terms energy: -836.788824 where: bonds (distance) C4'-P energy: -130.397 bonds (distance) P-C4' energy: -158.189 flat angles C4'-P-C4' energy: -176.735 flat angles P-C4'-P energy: -123.558 tors. eta vs tors. theta energy: -247.910 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2671.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.987188 (E_RNA) where: Base-Base interactions energy: -1835.655 where: short stacking energy: -811.726 Base-Backbone interact. energy: -3.252 local terms energy: -837.080727 where: bonds (distance) C4'-P energy: -138.559 bonds (distance) P-C4' energy: -151.697 flat angles C4'-P-C4' energy: -169.220 flat angles P-C4'-P energy: -126.704 tors. eta vs tors. theta energy: -250.901 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2587.941946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.941946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.301126 (E_RNA) where: Base-Base interactions energy: -1805.291 where: short stacking energy: -777.702 Base-Backbone interact. energy: 0.459 local terms energy: -786.469411 where: bonds (distance) C4'-P energy: -130.934 bonds (distance) P-C4' energy: -143.592 flat angles C4'-P-C4' energy: -167.426 flat angles P-C4'-P energy: -109.044 tors. eta vs tors. theta energy: -235.473 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2504.450394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.450394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.208504 (E_RNA) where: Base-Base interactions energy: -1743.030 where: short stacking energy: -728.267 Base-Backbone interact. energy: 1.196 local terms energy: -765.374252 where: bonds (distance) C4'-P energy: -136.816 bonds (distance) P-C4' energy: -142.464 flat angles C4'-P-C4' energy: -160.642 flat angles P-C4'-P energy: -101.621 tors. eta vs tors. theta energy: -223.831 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2382.655027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.655027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.067724 (E_RNA) where: Base-Base interactions energy: -1647.697 where: short stacking energy: -716.125 Base-Backbone interact. energy: -3.089 local terms energy: -735.280809 where: bonds (distance) C4'-P energy: -134.721 bonds (distance) P-C4' energy: -125.650 flat angles C4'-P-C4' energy: -152.940 flat angles P-C4'-P energy: -112.521 tors. eta vs tors. theta energy: -209.450 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2299.463430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.463430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.783024 (E_RNA) where: Base-Base interactions energy: -1580.836 where: short stacking energy: -671.139 Base-Backbone interact. energy: -1.947 local terms energy: -722.999567 where: bonds (distance) C4'-P energy: -149.050 bonds (distance) P-C4' energy: -135.936 flat angles C4'-P-C4' energy: -162.412 flat angles P-C4'-P energy: -78.241 tors. eta vs tors. theta energy: -197.360 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2199.111066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.111066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.438359 (E_RNA) where: Base-Base interactions energy: -1534.570 where: short stacking energy: -610.859 Base-Backbone interact. energy: -2.870 local terms energy: -671.997957 where: bonds (distance) C4'-P energy: -129.827 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -137.591 flat angles P-C4'-P energy: -95.189 tors. eta vs tors. theta energy: -171.362 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2091.089280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.089280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.463019 (E_RNA) where: Base-Base interactions energy: -1442.579 where: short stacking energy: -607.438 Base-Backbone interact. energy: -1.605 local terms energy: -656.278717 where: bonds (distance) C4'-P energy: -118.611 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -141.353 flat angles P-C4'-P energy: -100.150 tors. eta vs tors. theta energy: -163.145 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2085.897961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.897961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.214787 (E_RNA) where: Base-Base interactions energy: -1448.388 where: short stacking energy: -632.701 Base-Backbone interact. energy: -4.252 local terms energy: -642.575096 where: bonds (distance) C4'-P energy: -116.006 bonds (distance) P-C4' energy: -136.337 flat angles C4'-P-C4' energy: -146.433 flat angles P-C4'-P energy: -65.892 tors. eta vs tors. theta energy: -177.908 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1938.812098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.812098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.517584 (E_RNA) where: Base-Base interactions energy: -1316.028 where: short stacking energy: -541.596 Base-Backbone interact. energy: -5.456 local terms energy: -625.033641 where: bonds (distance) C4'-P energy: -132.664 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -139.135 flat angles P-C4'-P energy: -78.353 tors. eta vs tors. theta energy: -143.418 Dist. restrs. and SS energy: 7.705 (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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2713.554738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.554738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.974007 (E_RNA) where: Base-Base interactions energy: -1854.970 where: short stacking energy: -775.059 Base-Backbone interact. energy: -2.866 local terms energy: -859.137881 where: bonds (distance) C4'-P energy: -172.002 bonds (distance) P-C4' energy: -158.439 flat angles C4'-P-C4' energy: -173.655 flat angles P-C4'-P energy: -120.910 tors. eta vs tors. theta energy: -234.132 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2672.130582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.130582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.622430 (E_RNA) where: Base-Base interactions energy: -1867.569 where: short stacking energy: -820.271 Base-Backbone interact. energy: -3.674 local terms energy: -805.379297 where: bonds (distance) C4'-P energy: -136.491 bonds (distance) P-C4' energy: -141.060 flat angles C4'-P-C4' energy: -167.834 flat angles P-C4'-P energy: -111.824 tors. eta vs tors. theta energy: -248.171 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2599.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.371061 (E_RNA) where: Base-Base interactions energy: -1813.912 where: short stacking energy: -786.741 Base-Backbone interact. energy: -4.525 local terms energy: -787.933703 where: bonds (distance) C4'-P energy: -135.528 bonds (distance) P-C4' energy: -134.689 flat angles C4'-P-C4' energy: -179.904 flat angles P-C4'-P energy: -107.508 tors. eta vs tors. theta energy: -230.305 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2474.814794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.814794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.794616 (E_RNA) where: Base-Base interactions energy: -1720.268 where: short stacking energy: -739.467 Base-Backbone interact. energy: 0.085 local terms energy: -756.611819 where: bonds (distance) C4'-P energy: -135.547 bonds (distance) P-C4' energy: -135.856 flat angles C4'-P-C4' energy: -166.481 flat angles P-C4'-P energy: -111.631 tors. eta vs tors. theta energy: -207.098 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2370.810355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.810355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.672527 (E_RNA) where: Base-Base interactions energy: -1640.442 where: short stacking energy: -693.686 Base-Backbone interact. energy: 0.692 local terms energy: -733.923012 where: bonds (distance) C4'-P energy: -122.614 bonds (distance) P-C4' energy: -146.588 flat angles C4'-P-C4' energy: -155.113 flat angles P-C4'-P energy: -111.931 tors. eta vs tors. theta energy: -197.677 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2283.760167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.760167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.011666 (E_RNA) where: Base-Base interactions energy: -1582.145 where: short stacking energy: -667.388 Base-Backbone interact. energy: -2.395 local terms energy: -704.471034 where: bonds (distance) C4'-P energy: -128.588 bonds (distance) P-C4' energy: -141.480 flat angles C4'-P-C4' energy: -153.832 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -182.959 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2246.565024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.565024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.743220 (E_RNA) where: Base-Base interactions energy: -1579.088 where: short stacking energy: -636.219 Base-Backbone interact. energy: -1.986 local terms energy: -669.668319 where: bonds (distance) C4'-P energy: -111.075 bonds (distance) P-C4' energy: -123.701 flat angles C4'-P-C4' energy: -149.495 flat angles P-C4'-P energy: -97.967 tors. eta vs tors. theta energy: -187.431 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2095.012443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.012443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.386294 (E_RNA) where: Base-Base interactions energy: -1486.667 where: short stacking energy: -581.286 Base-Backbone interact. energy: 2.554 local terms energy: -613.273151 where: bonds (distance) C4'-P energy: -100.599 bonds (distance) P-C4' energy: -116.283 flat angles C4'-P-C4' energy: -148.642 flat angles P-C4'-P energy: -90.191 tors. eta vs tors. theta energy: -157.558 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2044.054449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.054449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.465405 (E_RNA) where: Base-Base interactions energy: -1445.614 where: short stacking energy: -574.272 Base-Backbone interact. energy: 0.574 local terms energy: -603.424998 where: bonds (distance) C4'-P energy: -103.175 bonds (distance) P-C4' energy: -124.997 flat angles C4'-P-C4' energy: -128.738 flat angles P-C4'-P energy: -80.100 tors. eta vs tors. theta energy: -166.415 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1942.532772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.532772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.757128 (E_RNA) where: Base-Base interactions energy: -1407.763 where: short stacking energy: -553.987 Base-Backbone interact. energy: 1.115 local terms energy: -539.109576 where: bonds (distance) C4'-P energy: -86.014 bonds (distance) P-C4' energy: -106.011 flat angles C4'-P-C4' energy: -129.220 flat angles P-C4'-P energy: -69.412 tors. eta vs tors. theta energy: -148.454 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2720.007972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.007972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.891416 (E_RNA) where: Base-Base interactions energy: -1894.758 where: short stacking energy: -775.037 Base-Backbone interact. energy: -2.060 local terms energy: -826.073824 where: bonds (distance) C4'-P energy: -141.603 bonds (distance) P-C4' energy: -155.452 flat angles C4'-P-C4' energy: -175.222 flat angles P-C4'-P energy: -119.356 tors. eta vs tors. theta energy: -234.440 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2645.970641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.970641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.615103 (E_RNA) where: Base-Base interactions energy: -1827.298 where: short stacking energy: -797.332 Base-Backbone interact. energy: -1.781 local terms energy: -821.536127 where: bonds (distance) C4'-P energy: -144.397 bonds (distance) P-C4' energy: -150.880 flat angles C4'-P-C4' energy: -168.742 flat angles P-C4'-P energy: -116.291 tors. eta vs tors. theta energy: -241.226 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2616.231872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.231872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.418457 (E_RNA) where: Base-Base interactions energy: -1819.160 where: short stacking energy: -777.803 Base-Backbone interact. energy: -3.200 local terms energy: -797.058162 where: bonds (distance) C4'-P energy: -130.865 bonds (distance) P-C4' energy: -163.855 flat angles C4'-P-C4' energy: -161.157 flat angles P-C4'-P energy: -105.247 tors. eta vs tors. theta energy: -235.934 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2486.064809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.064809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.867787 (E_RNA) where: Base-Base interactions energy: -1724.231 where: short stacking energy: -760.288 Base-Backbone interact. energy: -3.897 local terms energy: -759.740163 where: bonds (distance) C4'-P energy: -114.731 bonds (distance) P-C4' energy: -150.752 flat angles C4'-P-C4' energy: -160.755 flat angles P-C4'-P energy: -111.731 tors. eta vs tors. theta energy: -221.770 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2394.310388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.310388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.920283 (E_RNA) where: Base-Base interactions energy: -1642.053 where: short stacking energy: -705.390 Base-Backbone interact. energy: 5.403 local terms energy: -763.270338 where: bonds (distance) C4'-P energy: -130.112 bonds (distance) P-C4' energy: -149.477 flat angles C4'-P-C4' energy: -173.925 flat angles P-C4'-P energy: -99.556 tors. eta vs tors. theta energy: -210.201 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2348.719244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.719244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.892694 (E_RNA) where: Base-Base interactions energy: -1625.194 where: short stacking energy: -677.551 Base-Backbone interact. energy: 1.669 local terms energy: -728.368030 where: bonds (distance) C4'-P energy: -122.077 bonds (distance) P-C4' energy: -133.387 flat angles C4'-P-C4' energy: -175.963 flat angles P-C4'-P energy: -100.455 tors. eta vs tors. theta energy: -196.486 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2228.845556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.845556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.914722 (E_RNA) where: Base-Base interactions energy: -1536.312 where: short stacking energy: -599.612 Base-Backbone interact. energy: 0.922 local terms energy: -698.524055 where: bonds (distance) C4'-P energy: -138.241 bonds (distance) P-C4' energy: -136.581 flat angles C4'-P-C4' energy: -153.858 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -185.779 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2093.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.723992 (E_RNA) where: Base-Base interactions energy: -1478.156 where: short stacking energy: -605.220 Base-Backbone interact. energy: -4.955 local terms energy: -613.613127 where: bonds (distance) C4'-P energy: -120.694 bonds (distance) P-C4' energy: -97.147 flat angles C4'-P-C4' energy: -137.560 flat angles P-C4'-P energy: -80.545 tors. eta vs tors. theta energy: -177.667 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: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2028.848061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.848061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.595450 (E_RNA) where: Base-Base interactions energy: -1418.739 where: short stacking energy: -571.397 Base-Backbone interact. energy: -2.402 local terms energy: -611.454092 where: bonds (distance) C4'-P energy: -124.800 bonds (distance) P-C4' energy: -113.235 flat angles C4'-P-C4' energy: -134.561 flat angles P-C4'-P energy: -84.342 tors. eta vs tors. theta energy: -154.515 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1980.196151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.196151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.917620 (E_RNA) where: Base-Base interactions energy: -1389.907 where: short stacking energy: -558.220 Base-Backbone interact. energy: -1.691 local terms energy: -597.319965 where: bonds (distance) C4'-P energy: -123.812 bonds (distance) P-C4' energy: -108.082 flat angles C4'-P-C4' energy: -127.631 flat angles P-C4'-P energy: -83.770 tors. eta vs tors. theta energy: -154.025 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2709.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.734319 (E_RNA) where: Base-Base interactions energy: -1865.084 where: short stacking energy: -802.133 Base-Backbone interact. energy: 6.193 local terms energy: -851.843400 where: bonds (distance) C4'-P energy: -139.889 bonds (distance) P-C4' energy: -170.067 flat angles C4'-P-C4' energy: -184.420 flat angles P-C4'-P energy: -122.354 tors. eta vs tors. theta energy: -235.114 Dist. restrs. and SS energy: 1.504 (S_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: 165 Temperature: 0.950000 Total energy: -2655.563710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.563710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.067696 (E_RNA) where: Base-Base interactions energy: -1844.967 where: short stacking energy: -772.956 Base-Backbone interact. energy: -0.763 local terms energy: -811.337546 where: bonds (distance) C4'-P energy: -141.844 bonds (distance) P-C4' energy: -146.873 flat angles C4'-P-C4' energy: -179.397 flat angles P-C4'-P energy: -114.562 tors. eta vs tors. theta energy: -228.662 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2582.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.392667 (E_RNA) where: Base-Base interactions energy: -1776.180 where: short stacking energy: -791.407 Base-Backbone interact. energy: -4.320 local terms energy: -806.893349 where: bonds (distance) C4'-P energy: -138.303 bonds (distance) P-C4' energy: -140.782 flat angles C4'-P-C4' energy: -165.439 flat angles P-C4'-P energy: -120.245 tors. eta vs tors. theta energy: -242.125 Dist. restrs. and SS energy: 4.948 (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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2465.154634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.154634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.308399 (E_RNA) where: Base-Base interactions energy: -1707.689 where: short stacking energy: -733.427 Base-Backbone interact. energy: -5.156 local terms energy: -754.462553 where: bonds (distance) C4'-P energy: -145.172 bonds (distance) P-C4' energy: -126.688 flat angles C4'-P-C4' energy: -156.634 flat angles P-C4'-P energy: -113.160 tors. eta vs tors. theta energy: -212.809 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2420.550289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.550289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.249089 (E_RNA) where: Base-Base interactions energy: -1688.384 where: short stacking energy: -700.788 Base-Backbone interact. energy: -2.645 local terms energy: -731.219839 where: bonds (distance) C4'-P energy: -132.783 bonds (distance) P-C4' energy: -141.036 flat angles C4'-P-C4' energy: -150.931 flat angles P-C4'-P energy: -102.006 tors. eta vs tors. theta energy: -204.463 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2353.099014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.099014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.270867 (E_RNA) where: Base-Base interactions energy: -1636.992 where: short stacking energy: -702.862 Base-Backbone interact. energy: -0.115 local terms energy: -721.164152 where: bonds (distance) C4'-P energy: -123.538 bonds (distance) P-C4' energy: -143.123 flat angles C4'-P-C4' energy: -144.703 flat angles P-C4'-P energy: -95.278 tors. eta vs tors. theta energy: -214.522 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2213.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.749809 (E_RNA) where: Base-Base interactions energy: -1551.556 where: short stacking energy: -609.221 Base-Backbone interact. energy: -2.520 local terms energy: -667.673427 where: bonds (distance) C4'-P energy: -132.761 bonds (distance) P-C4' energy: -120.835 flat angles C4'-P-C4' energy: -150.965 flat angles P-C4'-P energy: -91.736 tors. eta vs tors. theta energy: -171.376 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: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2079.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.971590 (E_RNA) where: Base-Base interactions energy: -1446.390 where: short stacking energy: -574.955 Base-Backbone interact. energy: -5.296 local terms energy: -634.285424 where: bonds (distance) C4'-P energy: -122.440 bonds (distance) P-C4' energy: -106.761 flat angles C4'-P-C4' energy: -150.009 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -158.121 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1988.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.502267 (E_RNA) where: Base-Base interactions energy: -1382.617 where: short stacking energy: -575.859 Base-Backbone interact. energy: 2.802 local terms energy: -613.687530 where: bonds (distance) C4'-P energy: -99.887 bonds (distance) P-C4' energy: -105.404 flat angles C4'-P-C4' energy: -137.887 flat angles P-C4'-P energy: -112.342 tors. eta vs tors. theta energy: -158.168 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1975.629940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.629940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.240464 (E_RNA) where: Base-Base interactions energy: -1374.529 where: short stacking energy: -551.020 Base-Backbone interact. energy: -4.085 local terms energy: -604.626676 where: bonds (distance) C4'-P energy: -113.329 bonds (distance) P-C4' energy: -117.262 flat angles C4'-P-C4' energy: -120.555 flat angles P-C4'-P energy: -91.547 tors. eta vs tors. theta energy: -161.934 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2728.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.984956 (E_RNA) where: Base-Base interactions energy: -1874.439 where: short stacking energy: -826.159 Base-Backbone interact. energy: -2.092 local terms energy: -856.453654 where: bonds (distance) C4'-P energy: -159.983 bonds (distance) P-C4' energy: -152.165 flat angles C4'-P-C4' energy: -174.956 flat angles P-C4'-P energy: -126.895 tors. eta vs tors. theta energy: -242.455 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2649.751373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.751373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.473382 (E_RNA) where: Base-Base interactions energy: -1849.240 where: short stacking energy: -785.077 Base-Backbone interact. energy: -3.265 local terms energy: -799.968195 where: bonds (distance) C4'-P energy: -150.983 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -159.768 flat angles P-C4'-P energy: -115.973 tors. eta vs tors. theta energy: -240.355 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2619.937526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.211143 (E_RNA) where: Base-Base interactions energy: -1797.245 where: short stacking energy: -774.224 Base-Backbone interact. energy: -3.737 local terms energy: -823.228641 where: bonds (distance) C4'-P energy: -158.605 bonds (distance) P-C4' energy: -151.044 flat angles C4'-P-C4' energy: -159.317 flat angles P-C4'-P energy: -114.370 tors. eta vs tors. theta energy: -239.893 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2427.165722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.284398 (E_RNA) where: Base-Base interactions energy: -1713.764 where: short stacking energy: -721.070 Base-Backbone interact. energy: -2.272 local terms energy: -715.248027 where: bonds (distance) C4'-P energy: -131.648 bonds (distance) P-C4' energy: -124.771 flat angles C4'-P-C4' energy: -158.196 flat angles P-C4'-P energy: -95.740 tors. eta vs tors. theta energy: -204.892 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2416.758309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.758309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.891590 (E_RNA) where: Base-Base interactions energy: -1708.973 where: short stacking energy: -710.158 Base-Backbone interact. energy: 0.172 local terms energy: -711.089889 where: bonds (distance) C4'-P energy: -123.245 bonds (distance) P-C4' energy: -128.798 flat angles C4'-P-C4' energy: -150.931 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -207.219 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2327.855107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.855107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.281810 (E_RNA) where: Base-Base interactions energy: -1604.990 where: short stacking energy: -684.325 Base-Backbone interact. energy: -1.293 local terms energy: -726.999549 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -145.196 flat angles C4'-P-C4' energy: -146.354 flat angles P-C4'-P energy: -105.664 tors. eta vs tors. theta energy: -203.684 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2217.600005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.600005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.614126 (E_RNA) where: Base-Base interactions energy: -1531.167 where: short stacking energy: -635.656 Base-Backbone interact. energy: -1.304 local terms energy: -697.142536 where: bonds (distance) C4'-P energy: -126.336 bonds (distance) P-C4' energy: -137.789 flat angles C4'-P-C4' energy: -146.363 flat angles P-C4'-P energy: -109.330 tors. eta vs tors. theta energy: -177.325 Dist. restrs. and SS energy: 12.014 (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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2132.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.750037 (E_RNA) where: Base-Base interactions energy: -1467.411 where: short stacking energy: -602.910 Base-Backbone interact. energy: -4.051 local terms energy: -663.287802 where: bonds (distance) C4'-P energy: -134.350 bonds (distance) P-C4' energy: -134.051 flat angles C4'-P-C4' energy: -147.565 flat angles P-C4'-P energy: -67.455 tors. eta vs tors. theta energy: -179.867 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2039.538105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.355793 (E_RNA) where: Base-Base interactions energy: -1454.391 where: short stacking energy: -582.131 Base-Backbone interact. energy: 2.967 local terms energy: -591.930988 where: bonds (distance) C4'-P energy: -117.032 bonds (distance) P-C4' energy: -100.605 flat angles C4'-P-C4' energy: -140.732 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -159.819 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1914.692654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.692654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.514905 (E_RNA) where: Base-Base interactions energy: -1352.036 where: short stacking energy: -539.076 Base-Backbone interact. energy: 1.249 local terms energy: -570.728334 where: bonds (distance) C4'-P energy: -109.529 bonds (distance) P-C4' energy: -110.266 flat angles C4'-P-C4' energy: -130.339 flat angles P-C4'-P energy: -72.225 tors. eta vs tors. theta energy: -148.369 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2729.003770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.003770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.526271 (E_RNA) where: Base-Base interactions energy: -1883.535 where: short stacking energy: -818.505 Base-Backbone interact. energy: -1.136 local terms energy: -847.854611 where: bonds (distance) C4'-P energy: -164.955 bonds (distance) P-C4' energy: -162.589 flat angles C4'-P-C4' energy: -180.247 flat angles P-C4'-P energy: -110.454 tors. eta vs tors. theta energy: -229.609 Dist. restrs. and SS energy: 3.523 (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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2654.137088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.137088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.210055 (E_RNA) where: Base-Base interactions energy: -1868.143 where: short stacking energy: -778.947 Base-Backbone interact. energy: -4.419 local terms energy: -783.648193 where: bonds (distance) C4'-P energy: -128.919 bonds (distance) P-C4' energy: -148.566 flat angles C4'-P-C4' energy: -159.848 flat angles P-C4'-P energy: -102.335 tors. eta vs tors. theta energy: -243.981 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2631.585032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.585032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.034907 (E_RNA) where: Base-Base interactions energy: -1820.401 where: short stacking energy: -794.457 Base-Backbone interact. energy: -2.752 local terms energy: -812.882002 where: bonds (distance) C4'-P energy: -139.967 bonds (distance) P-C4' energy: -145.989 flat angles C4'-P-C4' energy: -175.434 flat angles P-C4'-P energy: -103.682 tors. eta vs tors. theta energy: -247.810 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2482.693561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.693561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.146114 (E_RNA) where: Base-Base interactions energy: -1698.386 where: short stacking energy: -699.582 Base-Backbone interact. energy: -3.457 local terms energy: -783.303617 where: bonds (distance) C4'-P energy: -136.094 bonds (distance) P-C4' energy: -167.026 flat angles C4'-P-C4' energy: -157.837 flat angles P-C4'-P energy: -106.136 tors. eta vs tors. theta energy: -216.210 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2426.155960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.155960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.978293 (E_RNA) where: Base-Base interactions energy: -1690.388 where: short stacking energy: -704.102 Base-Backbone interact. energy: -3.011 local terms energy: -735.579439 where: bonds (distance) C4'-P energy: -138.350 bonds (distance) P-C4' energy: -149.912 flat angles C4'-P-C4' energy: -155.845 flat angles P-C4'-P energy: -97.068 tors. eta vs tors. theta energy: -194.405 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2318.439023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.439023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.131224 (E_RNA) where: Base-Base interactions energy: -1607.696 where: short stacking energy: -663.960 Base-Backbone interact. energy: -3.631 local terms energy: -714.803948 where: bonds (distance) C4'-P energy: -140.503 bonds (distance) P-C4' energy: -125.965 flat angles C4'-P-C4' energy: -160.934 flat angles P-C4'-P energy: -101.367 tors. eta vs tors. theta energy: -186.035 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2203.893799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.893799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.836307 (E_RNA) where: Base-Base interactions energy: -1543.394 where: short stacking energy: -660.661 Base-Backbone interact. energy: -2.316 local terms energy: -662.126002 where: bonds (distance) C4'-P energy: -132.751 bonds (distance) P-C4' energy: -129.878 flat angles C4'-P-C4' energy: -150.285 flat angles P-C4'-P energy: -71.088 tors. eta vs tors. theta energy: -178.124 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2139.673192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.673192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.131196 (E_RNA) where: Base-Base interactions energy: -1512.323 where: short stacking energy: -608.970 Base-Backbone interact. energy: 0.011 local terms energy: -629.819181 where: bonds (distance) C4'-P energy: -115.862 bonds (distance) P-C4' energy: -124.936 flat angles C4'-P-C4' energy: -147.291 flat angles P-C4'-P energy: -77.014 tors. eta vs tors. theta energy: -164.716 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2029.186453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.186453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.460745 (E_RNA) where: Base-Base interactions energy: -1431.771 where: short stacking energy: -548.636 Base-Backbone interact. energy: -5.256 local terms energy: -596.434356 where: bonds (distance) C4'-P energy: -124.849 bonds (distance) P-C4' energy: -102.504 flat angles C4'-P-C4' energy: -147.451 flat angles P-C4'-P energy: -79.489 tors. eta vs tors. theta energy: -142.141 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1956.404969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.404969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.984306 (E_RNA) where: Base-Base interactions energy: -1379.240 where: short stacking energy: -553.350 Base-Backbone interact. energy: 1.393 local terms energy: -584.137075 where: bonds (distance) C4'-P energy: -116.909 bonds (distance) P-C4' energy: -112.431 flat angles C4'-P-C4' energy: -132.177 flat angles P-C4'-P energy: -73.764 tors. eta vs tors. theta energy: -148.857 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2709.945408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.945408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.463988 (E_RNA) where: Base-Base interactions energy: -1895.435 where: short stacking energy: -798.582 Base-Backbone interact. energy: -3.465 local terms energy: -814.563223 where: bonds (distance) C4'-P energy: -146.001 bonds (distance) P-C4' energy: -155.693 flat angles C4'-P-C4' energy: -177.248 flat angles P-C4'-P energy: -97.094 tors. eta vs tors. theta energy: -238.527 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2667.943966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.943966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.742949 (E_RNA) where: Base-Base interactions energy: -1867.827 where: short stacking energy: -786.065 Base-Backbone interact. energy: -1.479 local terms energy: -800.437287 where: bonds (distance) C4'-P energy: -144.713 bonds (distance) P-C4' energy: -140.294 flat angles C4'-P-C4' energy: -175.044 flat angles P-C4'-P energy: -104.907 tors. eta vs tors. theta energy: -235.479 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2587.325340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.325340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.277008 (E_RNA) where: Base-Base interactions energy: -1781.513 where: short stacking energy: -777.171 Base-Backbone interact. energy: -1.611 local terms energy: -810.152841 where: bonds (distance) C4'-P energy: -143.947 bonds (distance) P-C4' energy: -143.946 flat angles C4'-P-C4' energy: -171.464 flat angles P-C4'-P energy: -107.037 tors. eta vs tors. theta energy: -243.759 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2491.052546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.052546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.471087 (E_RNA) where: Base-Base interactions energy: -1715.467 where: short stacking energy: -734.543 Base-Backbone interact. energy: -3.213 local terms energy: -775.791300 where: bonds (distance) C4'-P energy: -135.780 bonds (distance) P-C4' energy: -136.142 flat angles C4'-P-C4' energy: -164.615 flat angles P-C4'-P energy: -117.523 tors. eta vs tors. theta energy: -221.732 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: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2413.610739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.950193 (E_RNA) where: Base-Base interactions energy: -1702.871 where: short stacking energy: -712.205 Base-Backbone interact. energy: -2.213 local terms energy: -710.866738 where: bonds (distance) C4'-P energy: -120.963 bonds (distance) P-C4' energy: -135.311 flat angles C4'-P-C4' energy: -156.745 flat angles P-C4'-P energy: -102.563 tors. eta vs tors. theta energy: -195.284 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2303.442262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.442262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.278049 (E_RNA) where: Base-Base interactions energy: -1589.602 where: short stacking energy: -675.056 Base-Backbone interact. energy: -1.760 local terms energy: -716.916234 where: bonds (distance) C4'-P energy: -123.785 bonds (distance) P-C4' energy: -147.296 flat angles C4'-P-C4' energy: -146.963 flat angles P-C4'-P energy: -97.957 tors. eta vs tors. theta energy: -200.915 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2194.874149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.462619 (E_RNA) where: Base-Base interactions energy: -1487.019 where: short stacking energy: -595.185 Base-Backbone interact. energy: -4.139 local terms energy: -707.304362 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -139.909 flat angles C4'-P-C4' energy: -159.157 flat angles P-C4'-P energy: -94.581 tors. eta vs tors. theta energy: -182.950 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2120.859255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.859255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.492928 (E_RNA) where: Base-Base interactions energy: -1530.203 where: short stacking energy: -602.685 Base-Backbone interact. energy: 4.465 local terms energy: -597.754615 where: bonds (distance) C4'-P energy: -114.382 bonds (distance) P-C4' energy: -105.505 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -62.984 tors. eta vs tors. theta energy: -172.372 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1936.985664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.985664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.001426 (E_RNA) where: Base-Base interactions energy: -1326.675 where: short stacking energy: -519.675 Base-Backbone interact. energy: 3.820 local terms energy: -619.146421 where: bonds (distance) C4'-P energy: -118.117 bonds (distance) P-C4' energy: -128.384 flat angles C4'-P-C4' energy: -141.544 flat angles P-C4'-P energy: -86.906 tors. eta vs tors. theta energy: -144.195 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1969.530559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.530559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.393361 (E_RNA) where: Base-Base interactions energy: -1372.075 where: short stacking energy: -562.700 Base-Backbone interact. energy: 1.711 local terms energy: -604.029476 where: bonds (distance) C4'-P energy: -99.393 bonds (distance) P-C4' energy: -125.632 flat angles C4'-P-C4' energy: -125.779 flat angles P-C4'-P energy: -93.872 tors. eta vs tors. theta energy: -159.353 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2712.649054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.649054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.988036 (E_RNA) where: Base-Base interactions energy: -1855.747 where: short stacking energy: -798.580 Base-Backbone interact. energy: -4.669 local terms energy: -854.572114 where: bonds (distance) C4'-P energy: -158.672 bonds (distance) P-C4' energy: -158.970 flat angles C4'-P-C4' energy: -180.819 flat angles P-C4'-P energy: -119.174 tors. eta vs tors. theta energy: -236.938 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2661.973609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.973609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.740773 (E_RNA) where: Base-Base interactions energy: -1856.229 where: short stacking energy: -772.537 Base-Backbone interact. energy: -2.836 local terms energy: -804.676272 where: bonds (distance) C4'-P energy: -145.794 bonds (distance) P-C4' energy: -143.882 flat angles C4'-P-C4' energy: -164.366 flat angles P-C4'-P energy: -114.247 tors. eta vs tors. theta energy: -236.387 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2571.347290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.347290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.710587 (E_RNA) where: Base-Base interactions energy: -1795.267 where: short stacking energy: -761.209 Base-Backbone interact. energy: -2.130 local terms energy: -779.313666 where: bonds (distance) C4'-P energy: -147.036 bonds (distance) P-C4' energy: -133.712 flat angles C4'-P-C4' energy: -166.437 flat angles P-C4'-P energy: -108.021 tors. eta vs tors. theta energy: -224.107 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2530.175255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.175255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.783762 (E_RNA) where: Base-Base interactions energy: -1748.975 where: short stacking energy: -744.765 Base-Backbone interact. energy: 2.685 local terms energy: -787.493831 where: bonds (distance) C4'-P energy: -140.677 bonds (distance) P-C4' energy: -146.242 flat angles C4'-P-C4' energy: -165.678 flat angles P-C4'-P energy: -120.621 tors. eta vs tors. theta energy: -214.277 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2368.205936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.205936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.596016 (E_RNA) where: Base-Base interactions energy: -1661.818 where: short stacking energy: -704.637 Base-Backbone interact. energy: -0.263 local terms energy: -716.515576 where: bonds (distance) C4'-P energy: -127.946 bonds (distance) P-C4' energy: -139.701 flat angles C4'-P-C4' energy: -152.539 flat angles P-C4'-P energy: -101.553 tors. eta vs tors. theta energy: -194.776 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2332.794735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.794735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.912893 (E_RNA) where: Base-Base interactions energy: -1619.409 where: short stacking energy: -679.405 Base-Backbone interact. energy: -0.042 local terms energy: -717.462323 where: bonds (distance) C4'-P energy: -140.532 bonds (distance) P-C4' energy: -137.902 flat angles C4'-P-C4' energy: -163.229 flat angles P-C4'-P energy: -93.755 tors. eta vs tors. theta energy: -182.044 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2211.613845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.613845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.671916 (E_RNA) where: Base-Base interactions energy: -1513.216 where: short stacking energy: -618.550 Base-Backbone interact. energy: -0.800 local terms energy: -703.655948 where: bonds (distance) C4'-P energy: -129.044 bonds (distance) P-C4' energy: -138.722 flat angles C4'-P-C4' energy: -148.785 flat angles P-C4'-P energy: -104.613 tors. eta vs tors. theta energy: -182.493 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2143.334456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.334456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.211040 (E_RNA) where: Base-Base interactions energy: -1521.436 where: short stacking energy: -613.596 Base-Backbone interact. energy: 0.211 local terms energy: -624.986855 where: bonds (distance) C4'-P energy: -126.113 bonds (distance) P-C4' energy: -115.291 flat angles C4'-P-C4' energy: -127.771 flat angles P-C4'-P energy: -93.864 tors. eta vs tors. theta energy: -161.947 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1972.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.301708 (E_RNA) where: Base-Base interactions energy: -1402.122 where: short stacking energy: -568.268 Base-Backbone interact. energy: -1.730 local terms energy: -574.449571 where: bonds (distance) C4'-P energy: -99.059 bonds (distance) P-C4' energy: -114.640 flat angles C4'-P-C4' energy: -142.346 flat angles P-C4'-P energy: -79.136 tors. eta vs tors. theta energy: -139.268 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1926.123275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.123275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.191838 (E_RNA) where: Base-Base interactions energy: -1348.257 where: short stacking energy: -555.586 Base-Backbone interact. energy: 0.363 local terms energy: -582.297556 where: bonds (distance) C4'-P energy: -103.848 bonds (distance) P-C4' energy: -127.918 flat angles C4'-P-C4' energy: -117.750 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -149.327 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2711.743615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.743615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.148062 (E_RNA) where: Base-Base interactions energy: -1856.416 where: short stacking energy: -800.665 Base-Backbone interact. energy: -2.863 local terms energy: -855.868947 where: bonds (distance) C4'-P energy: -162.704 bonds (distance) P-C4' energy: -154.296 flat angles C4'-P-C4' energy: -174.848 flat angles P-C4'-P energy: -121.033 tors. eta vs tors. theta energy: -242.988 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2659.425050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.425050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.973962 (E_RNA) where: Base-Base interactions energy: -1822.777 where: short stacking energy: -785.170 Base-Backbone interact. energy: -3.023 local terms energy: -836.174429 where: bonds (distance) C4'-P energy: -155.053 bonds (distance) P-C4' energy: -157.032 flat angles C4'-P-C4' energy: -170.737 flat angles P-C4'-P energy: -121.618 tors. eta vs tors. theta energy: -231.734 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: 170 Temperature: 1.000000 Total energy: -2587.440644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.440644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.517683 (E_RNA) where: Base-Base interactions energy: -1786.186 where: short stacking energy: -776.772 Base-Backbone interact. energy: -4.742 local terms energy: -802.589705 where: bonds (distance) C4'-P energy: -134.872 bonds (distance) P-C4' energy: -135.793 flat angles C4'-P-C4' energy: -175.314 flat angles P-C4'-P energy: -115.304 tors. eta vs tors. theta energy: -241.306 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2520.096705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.096705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.203870 (E_RNA) where: Base-Base interactions energy: -1746.760 where: short stacking energy: -746.985 Base-Backbone interact. energy: -2.758 local terms energy: -774.686320 where: bonds (distance) C4'-P energy: -137.410 bonds (distance) P-C4' energy: -131.474 flat angles C4'-P-C4' energy: -171.593 flat angles P-C4'-P energy: -112.354 tors. eta vs tors. theta energy: -221.855 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2353.336501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.336501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.695826 (E_RNA) where: Base-Base interactions energy: -1625.365 where: short stacking energy: -686.934 Base-Backbone interact. energy: 0.653 local terms energy: -736.984379 where: bonds (distance) C4'-P energy: -141.795 bonds (distance) P-C4' energy: -145.997 flat angles C4'-P-C4' energy: -159.832 flat angles P-C4'-P energy: -103.222 tors. eta vs tors. theta energy: -186.139 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2281.408071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.408071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.845956 (E_RNA) where: Base-Base interactions energy: -1583.521 where: short stacking energy: -678.897 Base-Backbone interact. energy: -2.340 local terms energy: -706.985183 where: bonds (distance) C4'-P energy: -119.450 bonds (distance) P-C4' energy: -127.553 flat angles C4'-P-C4' energy: -160.161 flat angles P-C4'-P energy: -113.691 tors. eta vs tors. theta energy: -186.131 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2212.649893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.649893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.295579 (E_RNA) where: Base-Base interactions energy: -1575.182 where: short stacking energy: -633.147 Base-Backbone interact. energy: 0.956 local terms energy: -641.070041 where: bonds (distance) C4'-P energy: -106.835 bonds (distance) P-C4' energy: -115.953 flat angles C4'-P-C4' energy: -158.524 flat angles P-C4'-P energy: -94.557 tors. eta vs tors. theta energy: -165.202 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2149.998755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.998755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.257372 (E_RNA) where: Base-Base interactions energy: -1510.422 where: short stacking energy: -613.091 Base-Backbone interact. energy: -1.837 local terms energy: -642.998557 where: bonds (distance) C4'-P energy: -110.558 bonds (distance) P-C4' energy: -135.305 flat angles C4'-P-C4' energy: -141.257 flat angles P-C4'-P energy: -82.616 tors. eta vs tors. theta energy: -173.263 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: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1973.863255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.863255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.490509 (E_RNA) where: Base-Base interactions energy: -1412.290 where: short stacking energy: -571.780 Base-Backbone interact. energy: 0.167 local terms energy: -565.366950 where: bonds (distance) C4'-P energy: -119.996 bonds (distance) P-C4' energy: -93.569 flat angles C4'-P-C4' energy: -119.898 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -148.579 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1899.218032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.218032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.774857 (E_RNA) where: Base-Base interactions energy: -1334.312 where: short stacking energy: -524.836 Base-Backbone interact. energy: -0.381 local terms energy: -573.081914 where: bonds (distance) C4'-P energy: -102.714 bonds (distance) P-C4' energy: -120.276 flat angles C4'-P-C4' energy: -136.530 flat angles P-C4'-P energy: -80.511 tors. eta vs tors. theta energy: -133.051 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2696.293100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.293100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.556296 (E_RNA) where: Base-Base interactions energy: -1852.763 where: short stacking energy: -786.313 Base-Backbone interact. energy: -1.315 local terms energy: -845.478782 where: bonds (distance) C4'-P energy: -154.157 bonds (distance) P-C4' energy: -164.918 flat angles C4'-P-C4' energy: -173.499 flat angles P-C4'-P energy: -113.605 tors. eta vs tors. theta energy: -239.299 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2643.284916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.284916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.292371 (E_RNA) where: Base-Base interactions energy: -1815.254 where: short stacking energy: -772.600 Base-Backbone interact. energy: -3.056 local terms energy: -828.982344 where: bonds (distance) C4'-P energy: -145.589 bonds (distance) P-C4' energy: -139.453 flat angles C4'-P-C4' energy: -176.355 flat angles P-C4'-P energy: -129.779 tors. eta vs tors. theta energy: -237.806 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2610.699918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.699918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.138040 (E_RNA) where: Base-Base interactions energy: -1798.068 where: short stacking energy: -784.563 Base-Backbone interact. energy: -4.138 local terms energy: -814.931896 where: bonds (distance) C4'-P energy: -127.245 bonds (distance) P-C4' energy: -139.466 flat angles C4'-P-C4' energy: -172.595 flat angles P-C4'-P energy: -128.888 tors. eta vs tors. theta energy: -246.737 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2504.221669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.221669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.240617 (E_RNA) where: Base-Base interactions energy: -1713.971 where: short stacking energy: -768.078 Base-Backbone interact. energy: -5.350 local terms energy: -790.919577 where: bonds (distance) C4'-P energy: -145.337 bonds (distance) P-C4' energy: -135.630 flat angles C4'-P-C4' energy: -166.135 flat angles P-C4'-P energy: -119.380 tors. eta vs tors. theta energy: -224.438 Dist. restrs. and SS energy: 6.019 (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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2347.456850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.456850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.100574 (E_RNA) where: Base-Base interactions energy: -1644.009 where: short stacking energy: -696.479 Base-Backbone interact. energy: -1.876 local terms energy: -708.215206 where: bonds (distance) C4'-P energy: -103.161 bonds (distance) P-C4' energy: -124.569 flat angles C4'-P-C4' energy: -171.957 flat angles P-C4'-P energy: -116.131 tors. eta vs tors. theta energy: -192.398 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2312.715632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.715632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.730492 (E_RNA) where: Base-Base interactions energy: -1626.044 where: short stacking energy: -685.029 Base-Backbone interact. energy: -0.542 local terms energy: -697.144920 where: bonds (distance) C4'-P energy: -122.591 bonds (distance) P-C4' energy: -126.269 flat angles C4'-P-C4' energy: -160.775 flat angles P-C4'-P energy: -95.402 tors. eta vs tors. theta energy: -192.108 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2173.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.739665 (E_RNA) where: Base-Base interactions energy: -1511.498 where: short stacking energy: -630.608 Base-Backbone interact. energy: -2.068 local terms energy: -664.173504 where: bonds (distance) C4'-P energy: -112.018 bonds (distance) P-C4' energy: -137.460 flat angles C4'-P-C4' energy: -153.675 flat angles P-C4'-P energy: -97.751 tors. eta vs tors. theta energy: -163.270 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2129.288935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.288935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.367959 (E_RNA) where: Base-Base interactions energy: -1481.014 where: short stacking energy: -595.037 Base-Backbone interact. energy: -2.514 local terms energy: -649.839550 where: bonds (distance) C4'-P energy: -111.177 bonds (distance) P-C4' energy: -134.748 flat angles C4'-P-C4' energy: -133.226 flat angles P-C4'-P energy: -93.235 tors. eta vs tors. theta energy: -177.454 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2053.935935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.935935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.846249 (E_RNA) where: Base-Base interactions energy: -1416.562 where: short stacking energy: -567.676 Base-Backbone interact. energy: -2.584 local terms energy: -639.699774 where: bonds (distance) C4'-P energy: -128.916 bonds (distance) P-C4' energy: -118.596 flat angles C4'-P-C4' energy: -155.645 flat angles P-C4'-P energy: -82.014 tors. eta vs tors. theta energy: -154.528 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1966.069116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.069116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.805773 (E_RNA) where: Base-Base interactions energy: -1362.499 where: short stacking energy: -562.838 Base-Backbone interact. energy: -1.584 local terms energy: -609.723114 where: bonds (distance) C4'-P energy: -121.634 bonds (distance) P-C4' energy: -113.912 flat angles C4'-P-C4' energy: -124.558 flat angles P-C4'-P energy: -91.506 tors. eta vs tors. theta energy: -158.113 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2718.380584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.380584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.890231 (E_RNA) where: Base-Base interactions energy: -1880.556 where: short stacking energy: -789.104 Base-Backbone interact. energy: -0.804 local terms energy: -839.530269 where: bonds (distance) C4'-P energy: -164.859 bonds (distance) P-C4' energy: -151.210 flat angles C4'-P-C4' energy: -169.779 flat angles P-C4'-P energy: -118.569 tors. eta vs tors. theta energy: -235.114 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2694.780016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.780016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.800336 (E_RNA) where: Base-Base interactions energy: -1882.177 where: short stacking energy: -801.142 Base-Backbone interact. energy: -2.650 local terms energy: -810.973878 where: bonds (distance) C4'-P energy: -143.451 bonds (distance) P-C4' energy: -138.278 flat angles C4'-P-C4' energy: -163.085 flat angles P-C4'-P energy: -130.412 tors. eta vs tors. theta energy: -235.747 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2620.227070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.227070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.747156 (E_RNA) where: Base-Base interactions energy: -1828.655 where: short stacking energy: -789.500 Base-Backbone interact. energy: -3.725 local terms energy: -792.366711 where: bonds (distance) C4'-P energy: -139.588 bonds (distance) P-C4' energy: -142.474 flat angles C4'-P-C4' energy: -157.382 flat angles P-C4'-P energy: -115.983 tors. eta vs tors. theta energy: -236.938 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2451.471702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.471702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.947650 (E_RNA) where: Base-Base interactions energy: -1673.251 where: short stacking energy: -717.740 Base-Backbone interact. energy: -3.692 local terms energy: -777.004453 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -143.673 flat angles C4'-P-C4' energy: -173.401 flat angles P-C4'-P energy: -96.492 tors. eta vs tors. theta energy: -227.198 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2333.987720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.987720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.735624 (E_RNA) where: Base-Base interactions energy: -1643.204 where: short stacking energy: -660.578 Base-Backbone interact. energy: 2.931 local terms energy: -697.462253 where: bonds (distance) C4'-P energy: -121.280 bonds (distance) P-C4' energy: -146.774 flat angles C4'-P-C4' energy: -148.378 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -193.410 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2281.157119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.157119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.688262 (E_RNA) where: Base-Base interactions energy: -1621.944 where: short stacking energy: -690.393 Base-Backbone interact. energy: -0.806 local terms energy: -673.938938 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -130.682 flat angles C4'-P-C4' energy: -148.071 flat angles P-C4'-P energy: -96.426 tors. eta vs tors. theta energy: -186.940 Dist. restrs. and SS energy: 15.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2171.063381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.063381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.019879 (E_RNA) where: Base-Base interactions energy: -1553.928 where: short stacking energy: -632.663 Base-Backbone interact. energy: -4.216 local terms energy: -621.875522 where: bonds (distance) C4'-P energy: -136.656 bonds (distance) P-C4' energy: -106.702 flat angles C4'-P-C4' energy: -138.373 flat angles P-C4'-P energy: -84.408 tors. eta vs tors. theta energy: -155.737 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2105.270990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.270990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.788532 (E_RNA) where: Base-Base interactions energy: -1438.357 where: short stacking energy: -611.900 Base-Backbone interact. energy: -2.424 local terms energy: -675.007133 where: bonds (distance) C4'-P energy: -129.965 bonds (distance) P-C4' energy: -127.875 flat angles C4'-P-C4' energy: -136.408 flat angles P-C4'-P energy: -102.166 tors. eta vs tors. theta energy: -178.595 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2034.125625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.125625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.592880 (E_RNA) where: Base-Base interactions energy: -1410.179 where: short stacking energy: -573.864 Base-Backbone interact. energy: -4.070 local terms energy: -631.344331 where: bonds (distance) C4'-P energy: -125.868 bonds (distance) P-C4' energy: -128.877 flat angles C4'-P-C4' energy: -131.027 flat angles P-C4'-P energy: -90.396 tors. eta vs tors. theta energy: -155.176 Dist. restrs. and SS energy: 11.467 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1985.868440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.868440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.478174 (E_RNA) where: Base-Base interactions energy: -1373.606 where: short stacking energy: -553.559 Base-Backbone interact. energy: -1.236 local terms energy: -616.635858 where: bonds (distance) C4'-P energy: -101.688 bonds (distance) P-C4' energy: -145.778 flat angles C4'-P-C4' energy: -131.194 flat angles P-C4'-P energy: -87.638 tors. eta vs tors. theta energy: -150.339 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2698.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.685096 (E_RNA) where: Base-Base interactions energy: -1876.088 where: short stacking energy: -816.189 Base-Backbone interact. energy: 0.200 local terms energy: -825.797574 where: bonds (distance) C4'-P energy: -146.732 bonds (distance) P-C4' energy: -146.774 flat angles C4'-P-C4' energy: -183.553 flat angles P-C4'-P energy: -120.269 tors. eta vs tors. theta energy: -228.469 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2700.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.548961 (E_RNA) where: Base-Base interactions energy: -1880.540 where: short stacking energy: -805.638 Base-Backbone interact. energy: -3.969 local terms energy: -818.039521 where: bonds (distance) C4'-P energy: -160.403 bonds (distance) P-C4' energy: -137.587 flat angles C4'-P-C4' energy: -167.712 flat angles P-C4'-P energy: -117.997 tors. eta vs tors. theta energy: -234.339 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2602.569554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.569554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.862513 (E_RNA) where: Base-Base interactions energy: -1804.035 where: short stacking energy: -772.131 Base-Backbone interact. energy: -3.375 local terms energy: -801.451900 where: bonds (distance) C4'-P energy: -158.682 bonds (distance) P-C4' energy: -141.373 flat angles C4'-P-C4' energy: -170.921 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -231.234 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2441.230280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.230280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.919658 (E_RNA) where: Base-Base interactions energy: -1691.957 where: short stacking energy: -723.748 Base-Backbone interact. energy: -3.560 local terms energy: -749.402746 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -142.425 flat angles C4'-P-C4' energy: -155.923 flat angles P-C4'-P energy: -97.180 tors. eta vs tors. theta energy: -221.653 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2338.943036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.943036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.250353 (E_RNA) where: Base-Base interactions energy: -1617.529 where: short stacking energy: -668.492 Base-Backbone interact. energy: -3.542 local terms energy: -727.178660 where: bonds (distance) C4'-P energy: -134.071 bonds (distance) P-C4' energy: -132.870 flat angles C4'-P-C4' energy: -156.188 flat angles P-C4'-P energy: -111.456 tors. eta vs tors. theta energy: -192.593 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2284.662770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.662770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.859669 (E_RNA) where: Base-Base interactions energy: -1579.885 where: short stacking energy: -641.372 Base-Backbone interact. energy: 2.438 local terms energy: -711.412740 where: bonds (distance) C4'-P energy: -127.183 bonds (distance) P-C4' energy: -152.845 flat angles C4'-P-C4' energy: -154.508 flat angles P-C4'-P energy: -97.699 tors. eta vs tors. theta energy: -179.177 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2232.644599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.644599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.719919 (E_RNA) where: Base-Base interactions energy: -1553.391 where: short stacking energy: -662.478 Base-Backbone interact. energy: 2.962 local terms energy: -685.291348 where: bonds (distance) C4'-P energy: -116.305 bonds (distance) P-C4' energy: -141.406 flat angles C4'-P-C4' energy: -153.345 flat angles P-C4'-P energy: -95.489 tors. eta vs tors. theta energy: -178.746 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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2139.372225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.372225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.236577 (E_RNA) where: Base-Base interactions energy: -1506.235 where: short stacking energy: -618.686 Base-Backbone interact. energy: -2.695 local terms energy: -632.306394 where: bonds (distance) C4'-P energy: -112.039 bonds (distance) P-C4' energy: -115.429 flat angles C4'-P-C4' energy: -151.487 flat angles P-C4'-P energy: -81.252 tors. eta vs tors. theta energy: -172.100 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2001.812792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.812792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.613175 (E_RNA) where: Base-Base interactions energy: -1392.976 where: short stacking energy: -554.630 Base-Backbone interact. energy: 2.121 local terms energy: -617.758265 where: bonds (distance) C4'-P energy: -113.421 bonds (distance) P-C4' energy: -124.801 flat angles C4'-P-C4' energy: -139.118 flat angles P-C4'-P energy: -87.345 tors. eta vs tors. theta energy: -153.074 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1992.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.917516 (E_RNA) where: Base-Base interactions energy: -1407.077 where: short stacking energy: -565.992 Base-Backbone interact. energy: 1.926 local terms energy: -593.766469 where: bonds (distance) C4'-P energy: -124.620 bonds (distance) P-C4' energy: -116.521 flat angles C4'-P-C4' energy: -126.469 flat angles P-C4'-P energy: -80.760 tors. eta vs tors. theta energy: -145.397 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2727.058631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.058631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.821755 (E_RNA) where: Base-Base interactions energy: -1893.314 where: short stacking energy: -829.677 Base-Backbone interact. energy: -2.448 local terms energy: -833.059314 where: bonds (distance) C4'-P energy: -149.847 bonds (distance) P-C4' energy: -133.761 flat angles C4'-P-C4' energy: -177.911 flat angles P-C4'-P energy: -123.154 tors. eta vs tors. theta energy: -248.387 Dist. restrs. and SS energy: 1.763 (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: 174 Temperature: 0.950000 Total energy: -2687.329407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.329407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.753140 (E_RNA) where: Base-Base interactions energy: -1841.334 where: short stacking energy: -803.549 Base-Backbone interact. energy: -2.200 local terms energy: -848.219293 where: bonds (distance) C4'-P energy: -139.104 bonds (distance) P-C4' energy: -155.562 flat angles C4'-P-C4' energy: -175.572 flat angles P-C4'-P energy: -121.089 tors. eta vs tors. theta energy: -256.892 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2602.713632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.713632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.025180 (E_RNA) where: Base-Base interactions energy: -1781.537 where: short stacking energy: -779.019 Base-Backbone interact. energy: -4.356 local terms energy: -822.132626 where: bonds (distance) C4'-P energy: -156.943 bonds (distance) P-C4' energy: -148.308 flat angles C4'-P-C4' energy: -164.488 flat angles P-C4'-P energy: -111.479 tors. eta vs tors. theta energy: -240.914 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2460.668086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.668086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.639150 (E_RNA) where: Base-Base interactions energy: -1702.254 where: short stacking energy: -747.230 Base-Backbone interact. energy: -3.554 local terms energy: -758.831382 where: bonds (distance) C4'-P energy: -141.644 bonds (distance) P-C4' energy: -134.610 flat angles C4'-P-C4' energy: -171.943 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -215.727 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2382.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.886095 (E_RNA) where: Base-Base interactions energy: -1666.247 where: short stacking energy: -682.604 Base-Backbone interact. energy: -6.175 local terms energy: -715.464377 where: bonds (distance) C4'-P energy: -127.963 bonds (distance) P-C4' energy: -126.356 flat angles C4'-P-C4' energy: -156.656 flat angles P-C4'-P energy: -99.043 tors. eta vs tors. theta energy: -205.446 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2310.883878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.883878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.305158 (E_RNA) where: Base-Base interactions energy: -1635.028 where: short stacking energy: -682.034 Base-Backbone interact. energy: -3.452 local terms energy: -674.825104 where: bonds (distance) C4'-P energy: -125.825 bonds (distance) P-C4' energy: -116.984 flat angles C4'-P-C4' energy: -155.593 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -198.692 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2217.981907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.981907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.643187 (E_RNA) where: Base-Base interactions energy: -1549.537 where: short stacking energy: -632.802 Base-Backbone interact. energy: -2.310 local terms energy: -670.795838 where: bonds (distance) C4'-P energy: -126.990 bonds (distance) P-C4' energy: -149.939 flat angles C4'-P-C4' energy: -139.807 flat angles P-C4'-P energy: -81.676 tors. eta vs tors. theta energy: -172.383 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2153.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.116758 (E_RNA) where: Base-Base interactions energy: -1518.204 where: short stacking energy: -609.181 Base-Backbone interact. energy: -2.513 local terms energy: -636.399659 where: bonds (distance) C4'-P energy: -109.551 bonds (distance) P-C4' energy: -110.032 flat angles C4'-P-C4' energy: -138.595 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -174.521 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: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2016.565426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.565426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.594985 (E_RNA) where: Base-Base interactions energy: -1411.304 where: short stacking energy: -573.119 Base-Backbone interact. energy: -1.449 local terms energy: -611.841625 where: bonds (distance) C4'-P energy: -115.713 bonds (distance) P-C4' energy: -113.224 flat angles C4'-P-C4' energy: -140.465 flat angles P-C4'-P energy: -95.946 tors. eta vs tors. theta energy: -146.493 Dist. restrs. and SS energy: 8.030 (S_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: 174 Temperature: 1.350000 Total energy: -1940.333428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.333428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.137734 (E_RNA) where: Base-Base interactions energy: -1356.387 where: short stacking energy: -527.734 Base-Backbone interact. energy: -1.933 local terms energy: -587.817377 where: bonds (distance) C4'-P energy: -112.328 bonds (distance) P-C4' energy: -128.300 flat angles C4'-P-C4' energy: -127.410 flat angles P-C4'-P energy: -86.445 tors. eta vs tors. theta energy: -133.334 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2694.657397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.657397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.567515 (E_RNA) where: Base-Base interactions energy: -1864.523 where: short stacking energy: -805.555 Base-Backbone interact. energy: -0.702 local terms energy: -831.343191 where: bonds (distance) C4'-P energy: -156.310 bonds (distance) P-C4' energy: -149.780 flat angles C4'-P-C4' energy: -168.144 flat angles P-C4'-P energy: -121.363 tors. eta vs tors. theta energy: -235.746 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2686.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.074416 (E_RNA) where: Base-Base interactions energy: -1837.569 where: short stacking energy: -784.774 Base-Backbone interact. energy: -4.135 local terms energy: -850.370388 where: bonds (distance) C4'-P energy: -158.197 bonds (distance) P-C4' energy: -157.731 flat angles C4'-P-C4' energy: -178.097 flat angles P-C4'-P energy: -117.147 tors. eta vs tors. theta energy: -239.198 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2604.718407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.718407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.445032 (E_RNA) where: Base-Base interactions energy: -1830.638 where: short stacking energy: -795.399 Base-Backbone interact. energy: -4.528 local terms energy: -775.279108 where: bonds (distance) C4'-P energy: -132.950 bonds (distance) P-C4' energy: -149.834 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -100.508 tors. eta vs tors. theta energy: -233.024 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2463.477373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.477373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.492207 (E_RNA) where: Base-Base interactions energy: -1721.755 where: short stacking energy: -755.098 Base-Backbone interact. energy: 2.459 local terms energy: -746.195862 where: bonds (distance) C4'-P energy: -129.661 bonds (distance) P-C4' energy: -126.018 flat angles C4'-P-C4' energy: -168.177 flat angles P-C4'-P energy: -104.137 tors. eta vs tors. theta energy: -218.203 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2344.911084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.911084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.705209 (E_RNA) where: Base-Base interactions energy: -1640.585 where: short stacking energy: -670.199 Base-Backbone interact. energy: -0.327 local terms energy: -707.793194 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -134.980 flat angles C4'-P-C4' energy: -164.917 flat angles P-C4'-P energy: -103.920 tors. eta vs tors. theta energy: -182.759 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2287.746111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.746111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.853099 (E_RNA) where: Base-Base interactions energy: -1563.239 where: short stacking energy: -666.615 Base-Backbone interact. energy: -5.306 local terms energy: -722.308348 where: bonds (distance) C4'-P energy: -131.092 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -145.427 flat angles P-C4'-P energy: -114.557 tors. eta vs tors. theta energy: -193.465 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2181.763574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.763574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.833704 (E_RNA) where: Base-Base interactions energy: -1502.244 where: short stacking energy: -629.252 Base-Backbone interact. energy: -3.762 local terms energy: -680.827094 where: bonds (distance) C4'-P energy: -131.159 bonds (distance) P-C4' energy: -123.049 flat angles C4'-P-C4' energy: -145.864 flat angles P-C4'-P energy: -93.470 tors. eta vs tors. theta energy: -187.286 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2128.180697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.180697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.106914 (E_RNA) where: Base-Base interactions energy: -1451.166 where: short stacking energy: -568.612 Base-Backbone interact. energy: -3.307 local terms energy: -679.633788 where: bonds (distance) C4'-P energy: -134.323 bonds (distance) P-C4' energy: -127.882 flat angles C4'-P-C4' energy: -148.394 flat angles P-C4'-P energy: -89.418 tors. eta vs tors. theta energy: -179.617 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2090.627685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.627685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.883791 (E_RNA) where: Base-Base interactions energy: -1463.806 where: short stacking energy: -596.240 Base-Backbone interact. energy: -2.340 local terms energy: -629.737992 where: bonds (distance) C4'-P energy: -119.135 bonds (distance) P-C4' energy: -127.117 flat angles C4'-P-C4' energy: -139.972 flat angles P-C4'-P energy: -78.283 tors. eta vs tors. theta energy: -165.231 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1984.971072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.971072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.772642 (E_RNA) where: Base-Base interactions energy: -1411.028 where: short stacking energy: -557.713 Base-Backbone interact. energy: -1.738 local terms energy: -576.005845 where: bonds (distance) C4'-P energy: -112.258 bonds (distance) P-C4' energy: -125.481 flat angles C4'-P-C4' energy: -117.468 flat angles P-C4'-P energy: -73.071 tors. eta vs tors. theta energy: -147.728 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2727.151407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.151407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.948728 (E_RNA) where: Base-Base interactions energy: -1878.839 where: short stacking energy: -795.636 Base-Backbone interact. energy: -3.273 local terms energy: -848.836458 where: bonds (distance) C4'-P energy: -142.200 bonds (distance) P-C4' energy: -155.680 flat angles C4'-P-C4' energy: -183.021 flat angles P-C4'-P energy: -119.556 tors. eta vs tors. theta energy: -248.380 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2702.873833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.873833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.744631 (E_RNA) where: Base-Base interactions energy: -1866.710 where: short stacking energy: -809.717 Base-Backbone interact. energy: -2.453 local terms energy: -838.581378 where: bonds (distance) C4'-P energy: -147.897 bonds (distance) P-C4' energy: -141.185 flat angles C4'-P-C4' energy: -175.993 flat angles P-C4'-P energy: -115.153 tors. eta vs tors. theta energy: -258.353 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2571.481310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.481310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.215960 (E_RNA) where: Base-Base interactions energy: -1768.753 where: short stacking energy: -784.177 Base-Backbone interact. energy: -1.360 local terms energy: -805.102747 where: bonds (distance) C4'-P energy: -143.529 bonds (distance) P-C4' energy: -138.452 flat angles C4'-P-C4' energy: -168.099 flat angles P-C4'-P energy: -117.617 tors. eta vs tors. theta energy: -237.406 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2463.605900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.605900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.141634 (E_RNA) where: Base-Base interactions energy: -1693.311 where: short stacking energy: -702.790 Base-Backbone interact. energy: -4.109 local terms energy: -767.721628 where: bonds (distance) C4'-P energy: -135.609 bonds (distance) P-C4' energy: -136.294 flat angles C4'-P-C4' energy: -161.761 flat angles P-C4'-P energy: -108.049 tors. eta vs tors. theta energy: -226.008 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2402.815420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.815420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.684676 (E_RNA) where: Base-Base interactions energy: -1653.593 where: short stacking energy: -703.405 Base-Backbone interact. energy: 1.122 local terms energy: -752.213995 where: bonds (distance) C4'-P energy: -117.083 bonds (distance) P-C4' energy: -145.213 flat angles C4'-P-C4' energy: -170.038 flat angles P-C4'-P energy: -113.212 tors. eta vs tors. theta energy: -206.668 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2342.849595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.849595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.571863 (E_RNA) where: Base-Base interactions energy: -1623.485 where: short stacking energy: -670.760 Base-Backbone interact. energy: -1.462 local terms energy: -724.624090 where: bonds (distance) C4'-P energy: -135.884 bonds (distance) P-C4' energy: -133.243 flat angles C4'-P-C4' energy: -151.942 flat angles P-C4'-P energy: -105.737 tors. eta vs tors. theta energy: -197.818 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2172.184471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.184471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.514488 (E_RNA) where: Base-Base interactions energy: -1512.524 where: short stacking energy: -647.763 Base-Backbone interact. energy: -1.585 local terms energy: -664.405621 where: bonds (distance) C4'-P energy: -142.821 bonds (distance) P-C4' energy: -114.010 flat angles C4'-P-C4' energy: -138.310 flat angles P-C4'-P energy: -95.618 tors. eta vs tors. theta energy: -173.646 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2074.725626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.725626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.533995 (E_RNA) where: Base-Base interactions energy: -1429.769 where: short stacking energy: -606.654 Base-Backbone interact. energy: -2.496 local terms energy: -648.269512 where: bonds (distance) C4'-P energy: -126.768 bonds (distance) P-C4' energy: -125.715 flat angles C4'-P-C4' energy: -146.085 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -176.449 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2064.753939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.753939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.537144 (E_RNA) where: Base-Base interactions energy: -1452.673 where: short stacking energy: -584.514 Base-Backbone interact. energy: -5.904 local terms energy: -609.959961 where: bonds (distance) C4'-P energy: -112.985 bonds (distance) P-C4' energy: -117.744 flat angles C4'-P-C4' energy: -143.717 flat angles P-C4'-P energy: -76.748 tors. eta vs tors. theta energy: -158.765 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1905.781517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.781517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.841542 (E_RNA) where: Base-Base interactions energy: -1318.038 where: short stacking energy: -541.615 Base-Backbone interact. energy: 0.564 local terms energy: -595.367938 where: bonds (distance) C4'-P energy: -129.195 bonds (distance) P-C4' energy: -116.765 flat angles C4'-P-C4' energy: -140.621 flat angles P-C4'-P energy: -68.671 tors. eta vs tors. theta energy: -140.116 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2732.055391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.055391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.406144 (E_RNA) where: Base-Base interactions energy: -1900.550 where: short stacking energy: -819.543 Base-Backbone interact. energy: -4.592 local terms energy: -831.263949 where: bonds (distance) C4'-P energy: -142.014 bonds (distance) P-C4' energy: -157.924 flat angles C4'-P-C4' energy: -171.104 flat angles P-C4'-P energy: -122.035 tors. eta vs tors. theta energy: -238.187 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2708.570514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.570514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.442513 (E_RNA) where: Base-Base interactions energy: -1900.970 where: short stacking energy: -810.365 Base-Backbone interact. energy: -3.592 local terms energy: -808.880443 where: bonds (distance) C4'-P energy: -130.838 bonds (distance) P-C4' energy: -142.527 flat angles C4'-P-C4' energy: -171.786 flat angles P-C4'-P energy: -122.154 tors. eta vs tors. theta energy: -241.576 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2571.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.769760 (E_RNA) where: Base-Base interactions energy: -1778.533 where: short stacking energy: -790.016 Base-Backbone interact. energy: -0.545 local terms energy: -798.692539 where: bonds (distance) C4'-P energy: -145.518 bonds (distance) P-C4' energy: -143.414 flat angles C4'-P-C4' energy: -163.147 flat angles P-C4'-P energy: -116.382 tors. eta vs tors. theta energy: -230.232 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2456.793273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.793273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.121401 (E_RNA) where: Base-Base interactions energy: -1706.502 where: short stacking energy: -740.164 Base-Backbone interact. energy: -2.660 local terms energy: -750.958852 where: bonds (distance) C4'-P energy: -140.369 bonds (distance) P-C4' energy: -148.241 flat angles C4'-P-C4' energy: -153.841 flat angles P-C4'-P energy: -98.398 tors. eta vs tors. theta energy: -210.110 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2402.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.659069 (E_RNA) where: Base-Base interactions energy: -1667.362 where: short stacking energy: -728.334 Base-Backbone interact. energy: -1.965 local terms energy: -736.332262 where: bonds (distance) C4'-P energy: -135.267 bonds (distance) P-C4' energy: -126.671 flat angles C4'-P-C4' energy: -164.065 flat angles P-C4'-P energy: -103.102 tors. eta vs tors. theta energy: -207.227 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2288.402977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.402977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.532083 (E_RNA) where: Base-Base interactions energy: -1565.119 where: short stacking energy: -678.088 Base-Backbone interact. energy: 1.161 local terms energy: -727.574134 where: bonds (distance) C4'-P energy: -125.680 bonds (distance) P-C4' energy: -150.408 flat angles C4'-P-C4' energy: -159.946 flat angles P-C4'-P energy: -96.584 tors. eta vs tors. theta energy: -194.956 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2175.385980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.385980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.630513 (E_RNA) where: Base-Base interactions energy: -1506.838 where: short stacking energy: -628.564 Base-Backbone interact. energy: -2.028 local terms energy: -671.764800 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -142.872 flat angles C4'-P-C4' energy: -143.529 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -180.859 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2159.564667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.564667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.716778 (E_RNA) where: Base-Base interactions energy: -1498.627 where: short stacking energy: -600.377 Base-Backbone interact. energy: -3.150 local terms energy: -660.939507 where: bonds (distance) C4'-P energy: -110.278 bonds (distance) P-C4' energy: -130.392 flat angles C4'-P-C4' energy: -172.373 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -169.590 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2060.135704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.135704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.647081 (E_RNA) where: Base-Base interactions energy: -1422.964 where: short stacking energy: -568.978 Base-Backbone interact. energy: -2.521 local terms energy: -640.162269 where: bonds (distance) C4'-P energy: -126.123 bonds (distance) P-C4' energy: -131.124 flat angles C4'-P-C4' energy: -126.466 flat angles P-C4'-P energy: -95.810 tors. eta vs tors. theta energy: -160.639 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1914.090627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.090627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.089122 (E_RNA) where: Base-Base interactions energy: -1332.442 where: short stacking energy: -548.116 Base-Backbone interact. energy: -4.436 local terms energy: -583.211046 where: bonds (distance) C4'-P energy: -119.487 bonds (distance) P-C4' energy: -106.892 flat angles C4'-P-C4' energy: -121.080 flat angles P-C4'-P energy: -93.344 tors. eta vs tors. theta energy: -142.408 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2732.822973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.452923 (E_RNA) where: Base-Base interactions energy: -1881.468 where: short stacking energy: -814.964 Base-Backbone interact. energy: -1.922 local terms energy: -852.062858 where: bonds (distance) C4'-P energy: -147.593 bonds (distance) P-C4' energy: -151.260 flat angles C4'-P-C4' energy: -182.095 flat angles P-C4'-P energy: -126.032 tors. eta vs tors. theta energy: -245.083 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2670.747151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.747151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.513714 (E_RNA) where: Base-Base interactions energy: -1811.147 where: short stacking energy: -799.381 Base-Backbone interact. energy: -6.035 local terms energy: -856.331987 where: bonds (distance) C4'-P energy: -154.956 bonds (distance) P-C4' energy: -149.089 flat angles C4'-P-C4' energy: -176.942 flat angles P-C4'-P energy: -130.508 tors. eta vs tors. theta energy: -244.837 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2562.816106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.816106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.647898 (E_RNA) where: Base-Base interactions energy: -1761.816 where: short stacking energy: -749.820 Base-Backbone interact. energy: -3.791 local terms energy: -801.040727 where: bonds (distance) C4'-P energy: -156.011 bonds (distance) P-C4' energy: -147.600 flat angles C4'-P-C4' energy: -171.587 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -230.610 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2492.566570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.566570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.157592 (E_RNA) where: Base-Base interactions energy: -1719.502 where: short stacking energy: -712.653 Base-Backbone interact. energy: -2.817 local terms energy: -773.838611 where: bonds (distance) C4'-P energy: -132.254 bonds (distance) P-C4' energy: -147.399 flat angles C4'-P-C4' energy: -170.137 flat angles P-C4'-P energy: -117.519 tors. eta vs tors. theta energy: -206.530 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2417.632437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.632437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.518862 (E_RNA) where: Base-Base interactions energy: -1664.567 where: short stacking energy: -696.957 Base-Backbone interact. energy: -3.210 local terms energy: -758.742574 where: bonds (distance) C4'-P energy: -146.417 bonds (distance) P-C4' energy: -149.080 flat angles C4'-P-C4' energy: -156.233 flat angles P-C4'-P energy: -109.143 tors. eta vs tors. theta energy: -197.869 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2303.992242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.418100 (E_RNA) where: Base-Base interactions energy: -1604.014 where: short stacking energy: -690.697 Base-Backbone interact. energy: 1.458 local terms energy: -707.862358 where: bonds (distance) C4'-P energy: -130.784 bonds (distance) P-C4' energy: -153.903 flat angles C4'-P-C4' energy: -147.628 flat angles P-C4'-P energy: -81.276 tors. eta vs tors. theta energy: -194.271 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2147.117039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.117039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.416568 (E_RNA) where: Base-Base interactions energy: -1496.062 where: short stacking energy: -639.776 Base-Backbone interact. energy: -1.494 local terms energy: -657.860412 where: bonds (distance) C4'-P energy: -115.084 bonds (distance) P-C4' energy: -143.752 flat angles C4'-P-C4' energy: -139.087 flat angles P-C4'-P energy: -97.310 tors. eta vs tors. theta energy: -162.628 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2112.747024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.747024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.906088 (E_RNA) where: Base-Base interactions energy: -1501.232 where: short stacking energy: -592.689 Base-Backbone interact. energy: 0.709 local terms energy: -616.383173 where: bonds (distance) C4'-P energy: -122.824 bonds (distance) P-C4' energy: -138.689 flat angles C4'-P-C4' energy: -120.272 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -164.457 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2041.295288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.295288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.458360 (E_RNA) where: Base-Base interactions energy: -1400.863 where: short stacking energy: -570.916 Base-Backbone interact. energy: 0.892 local terms energy: -649.487259 where: bonds (distance) C4'-P energy: -135.881 bonds (distance) P-C4' energy: -139.198 flat angles C4'-P-C4' energy: -141.059 flat angles P-C4'-P energy: -88.872 tors. eta vs tors. theta energy: -144.476 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -2032.335144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.335144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.631416 (E_RNA) where: Base-Base interactions energy: -1440.834 where: short stacking energy: -574.886 Base-Backbone interact. energy: 1.159 local terms energy: -596.956634 where: bonds (distance) C4'-P energy: -103.356 bonds (distance) P-C4' energy: -118.178 flat angles C4'-P-C4' energy: -140.891 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -164.739 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2754.538707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.538707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.694347 (E_RNA) where: Base-Base interactions energy: -1907.933 where: short stacking energy: -812.276 Base-Backbone interact. energy: -3.646 local terms energy: -845.115243 where: bonds (distance) C4'-P energy: -134.534 bonds (distance) P-C4' energy: -163.934 flat angles C4'-P-C4' energy: -180.709 flat angles P-C4'-P energy: -125.581 tors. eta vs tors. theta energy: -240.359 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2658.572940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.572940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.900476 (E_RNA) where: Base-Base interactions energy: -1821.206 where: short stacking energy: -783.795 Base-Backbone interact. energy: -0.464 local terms energy: -841.230674 where: bonds (distance) C4'-P energy: -161.691 bonds (distance) P-C4' energy: -155.726 flat angles C4'-P-C4' energy: -178.168 flat angles P-C4'-P energy: -112.265 tors. eta vs tors. theta energy: -233.380 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2572.020511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.020511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.910198 (E_RNA) where: Base-Base interactions energy: -1804.291 where: short stacking energy: -790.612 Base-Backbone interact. energy: -3.676 local terms energy: -768.943168 where: bonds (distance) C4'-P energy: -144.870 bonds (distance) P-C4' energy: -120.473 flat angles C4'-P-C4' energy: -163.044 flat angles P-C4'-P energy: -108.841 tors. eta vs tors. theta energy: -231.715 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2474.155385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.155385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.000967 (E_RNA) where: Base-Base interactions energy: -1713.696 where: short stacking energy: -705.981 Base-Backbone interact. energy: -5.176 local terms energy: -757.128918 where: bonds (distance) C4'-P energy: -146.373 bonds (distance) P-C4' energy: -145.641 flat angles C4'-P-C4' energy: -162.929 flat angles P-C4'-P energy: -95.046 tors. eta vs tors. theta energy: -207.140 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2410.176782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.777142 (E_RNA) where: Base-Base interactions energy: -1691.234 where: short stacking energy: -731.918 Base-Backbone interact. energy: -0.391 local terms energy: -727.152176 where: bonds (distance) C4'-P energy: -118.128 bonds (distance) P-C4' energy: -123.337 flat angles C4'-P-C4' energy: -158.947 flat angles P-C4'-P energy: -117.664 tors. eta vs tors. theta energy: -209.075 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2283.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.350528 (E_RNA) where: Base-Base interactions energy: -1589.211 where: short stacking energy: -662.134 Base-Backbone interact. energy: 0.781 local terms energy: -705.920181 where: bonds (distance) C4'-P energy: -130.159 bonds (distance) P-C4' energy: -131.051 flat angles C4'-P-C4' energy: -157.282 flat angles P-C4'-P energy: -95.418 tors. eta vs tors. theta energy: -192.010 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2129.702457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.702457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.733972 (E_RNA) where: Base-Base interactions energy: -1495.364 where: short stacking energy: -595.348 Base-Backbone interact. energy: -0.079 local terms energy: -638.291005 where: bonds (distance) C4'-P energy: -120.661 bonds (distance) P-C4' energy: -125.626 flat angles C4'-P-C4' energy: -154.472 flat angles P-C4'-P energy: -78.008 tors. eta vs tors. theta energy: -159.524 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2114.768979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.768979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.767925 (E_RNA) where: Base-Base interactions energy: -1494.453 where: short stacking energy: -621.186 Base-Backbone interact. energy: 0.312 local terms energy: -623.626851 where: bonds (distance) C4'-P energy: -100.908 bonds (distance) P-C4' energy: -132.754 flat angles C4'-P-C4' energy: -148.824 flat angles P-C4'-P energy: -84.695 tors. eta vs tors. theta energy: -156.445 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2021.283418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.283418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.240828 (E_RNA) where: Base-Base interactions energy: -1389.509 where: short stacking energy: -543.127 Base-Backbone interact. energy: 0.723 local terms energy: -637.454548 where: bonds (distance) C4'-P energy: -119.406 bonds (distance) P-C4' energy: -124.644 flat angles C4'-P-C4' energy: -149.866 flat angles P-C4'-P energy: -98.116 tors. eta vs tors. theta energy: -145.422 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1966.721758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.721758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.495763 (E_RNA) where: Base-Base interactions energy: -1379.129 where: short stacking energy: -548.174 Base-Backbone interact. energy: -5.490 local terms energy: -586.876521 where: bonds (distance) C4'-P energy: -117.034 bonds (distance) P-C4' energy: -104.168 flat angles C4'-P-C4' energy: -141.664 flat angles P-C4'-P energy: -76.247 tors. eta vs tors. theta energy: -147.764 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2716.541512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.704719 (E_RNA) where: Base-Base interactions energy: -1894.965 where: short stacking energy: -804.907 Base-Backbone interact. energy: -3.798 local terms energy: -821.941928 where: bonds (distance) C4'-P energy: -143.230 bonds (distance) P-C4' energy: -152.240 flat angles C4'-P-C4' energy: -166.683 flat angles P-C4'-P energy: -112.834 tors. eta vs tors. theta energy: -246.956 Dist. restrs. and SS energy: 4.163 (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: 180 Temperature: 0.950000 Total energy: -2672.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.584030 (E_RNA) where: Base-Base interactions energy: -1849.600 where: short stacking energy: -805.700 Base-Backbone interact. energy: -3.236 local terms energy: -825.747956 where: bonds (distance) C4'-P energy: -145.333 bonds (distance) P-C4' energy: -138.485 flat angles C4'-P-C4' energy: -180.051 flat angles P-C4'-P energy: -116.388 tors. eta vs tors. theta energy: -245.491 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2583.937130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.937130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.983648 (E_RNA) where: Base-Base interactions energy: -1758.580 where: short stacking energy: -777.674 Base-Backbone interact. energy: -1.429 local terms energy: -828.974477 where: bonds (distance) C4'-P energy: -153.329 bonds (distance) P-C4' energy: -137.849 flat angles C4'-P-C4' energy: -166.618 flat angles P-C4'-P energy: -130.522 tors. eta vs tors. theta energy: -240.655 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2487.740001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.740001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.581780 (E_RNA) where: Base-Base interactions energy: -1717.358 where: short stacking energy: -730.841 Base-Backbone interact. energy: -3.642 local terms energy: -771.581919 where: bonds (distance) C4'-P energy: -134.668 bonds (distance) P-C4' energy: -136.881 flat angles C4'-P-C4' energy: -165.535 flat angles P-C4'-P energy: -113.985 tors. eta vs tors. theta energy: -220.512 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2399.350722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.350722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.106289 (E_RNA) where: Base-Base interactions energy: -1655.439 where: short stacking energy: -716.198 Base-Backbone interact. energy: -1.384 local terms energy: -749.283670 where: bonds (distance) C4'-P energy: -141.639 bonds (distance) P-C4' energy: -141.690 flat angles C4'-P-C4' energy: -158.935 flat angles P-C4'-P energy: -98.857 tors. eta vs tors. theta energy: -208.164 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2238.012378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.012378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.482359 (E_RNA) where: Base-Base interactions energy: -1588.534 where: short stacking energy: -617.114 Base-Backbone interact. energy: 4.789 local terms energy: -657.737043 where: bonds (distance) C4'-P energy: -136.248 bonds (distance) P-C4' energy: -123.375 flat angles C4'-P-C4' energy: -137.362 flat angles P-C4'-P energy: -86.191 tors. eta vs tors. theta energy: -174.561 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2250.575944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.575944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.143997 (E_RNA) where: Base-Base interactions energy: -1576.938 where: short stacking energy: -675.191 Base-Backbone interact. energy: -2.309 local terms energy: -677.896860 where: bonds (distance) C4'-P energy: -128.437 bonds (distance) P-C4' energy: -124.715 flat angles C4'-P-C4' energy: -136.257 flat angles P-C4'-P energy: -92.673 tors. eta vs tors. theta energy: -195.815 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2062.398842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.924746 (E_RNA) where: Base-Base interactions energy: -1458.521 where: short stacking energy: -595.052 Base-Backbone interact. energy: -3.571 local terms energy: -605.832671 where: bonds (distance) C4'-P energy: -103.367 bonds (distance) P-C4' energy: -129.512 flat angles C4'-P-C4' energy: -142.186 flat angles P-C4'-P energy: -73.848 tors. eta vs tors. theta energy: -156.919 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2054.697230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.697230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.577641 (E_RNA) where: Base-Base interactions energy: -1425.859 where: short stacking energy: -549.735 Base-Backbone interact. energy: -1.598 local terms energy: -630.120994 where: bonds (distance) C4'-P energy: -117.727 bonds (distance) P-C4' energy: -146.764 flat angles C4'-P-C4' energy: -135.188 flat angles P-C4'-P energy: -69.848 tors. eta vs tors. theta energy: -160.594 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1895.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.485674 (E_RNA) where: Base-Base interactions energy: -1334.260 where: short stacking energy: -507.211 Base-Backbone interact. energy: -0.154 local terms energy: -565.071580 where: bonds (distance) C4'-P energy: -110.606 bonds (distance) P-C4' energy: -131.011 flat angles C4'-P-C4' energy: -122.128 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -134.083 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2715.675081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.675081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.204165 (E_RNA) where: Base-Base interactions energy: -1893.497 where: short stacking energy: -842.301 Base-Backbone interact. energy: -2.930 local terms energy: -824.777189 where: bonds (distance) C4'-P energy: -150.248 bonds (distance) P-C4' energy: -139.500 flat angles C4'-P-C4' energy: -178.814 flat angles P-C4'-P energy: -113.120 tors. eta vs tors. theta energy: -243.096 Dist. restrs. and SS energy: 5.529 (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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2684.870536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.807290 (E_RNA) where: Base-Base interactions energy: -1864.848 where: short stacking energy: -812.651 Base-Backbone interact. energy: -2.959 local terms energy: -821.000667 where: bonds (distance) C4'-P energy: -148.612 bonds (distance) P-C4' energy: -140.630 flat angles C4'-P-C4' energy: -167.241 flat angles P-C4'-P energy: -113.330 tors. eta vs tors. theta energy: -251.187 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2569.471802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.471802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.341264 (E_RNA) where: Base-Base interactions energy: -1740.203 where: short stacking energy: -740.741 Base-Backbone interact. energy: 0.759 local terms energy: -836.897866 where: bonds (distance) C4'-P energy: -147.007 bonds (distance) P-C4' energy: -163.314 flat angles C4'-P-C4' energy: -167.893 flat angles P-C4'-P energy: -122.944 tors. eta vs tors. theta energy: -235.740 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2479.151064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.151064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.112587 (E_RNA) where: Base-Base interactions energy: -1695.742 where: short stacking energy: -738.340 Base-Backbone interact. energy: -1.948 local terms energy: -786.422979 where: bonds (distance) C4'-P energy: -142.242 bonds (distance) P-C4' energy: -137.471 flat angles C4'-P-C4' energy: -173.846 flat angles P-C4'-P energy: -111.043 tors. eta vs tors. theta energy: -221.821 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: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2381.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.453334 (E_RNA) where: Base-Base interactions energy: -1652.565 where: short stacking energy: -700.906 Base-Backbone interact. energy: -0.178 local terms energy: -732.711026 where: bonds (distance) C4'-P energy: -132.941 bonds (distance) P-C4' energy: -135.546 flat angles C4'-P-C4' energy: -167.814 flat angles P-C4'-P energy: -92.799 tors. eta vs tors. theta energy: -203.610 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2269.877947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.877947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.650289 (E_RNA) where: Base-Base interactions energy: -1573.458 where: short stacking energy: -629.180 Base-Backbone interact. energy: -3.868 local terms energy: -695.324252 where: bonds (distance) C4'-P energy: -149.623 bonds (distance) P-C4' energy: -128.377 flat angles C4'-P-C4' energy: -144.933 flat angles P-C4'-P energy: -99.616 tors. eta vs tors. theta energy: -172.775 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2211.867726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.867726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.132144 (E_RNA) where: Base-Base interactions energy: -1544.162 where: short stacking energy: -652.990 Base-Backbone interact. energy: -0.987 local terms energy: -669.982772 where: bonds (distance) C4'-P energy: -117.215 bonds (distance) P-C4' energy: -127.370 flat angles C4'-P-C4' energy: -157.835 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -174.695 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2097.822384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.822384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.679415 (E_RNA) where: Base-Base interactions energy: -1478.797 where: short stacking energy: -610.372 Base-Backbone interact. energy: 4.907 local terms energy: -631.789343 where: bonds (distance) C4'-P energy: -93.423 bonds (distance) P-C4' energy: -133.155 flat angles C4'-P-C4' energy: -143.050 flat angles P-C4'-P energy: -84.927 tors. eta vs tors. theta energy: -177.234 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2007.285632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.285632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.901952 (E_RNA) where: Base-Base interactions energy: -1399.528 where: short stacking energy: -565.487 Base-Backbone interact. energy: -0.121 local terms energy: -612.252364 where: bonds (distance) C4'-P energy: -129.752 bonds (distance) P-C4' energy: -127.200 flat angles C4'-P-C4' energy: -145.803 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -139.392 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1902.605334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.605334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.115690 (E_RNA) where: Base-Base interactions energy: -1345.599 where: short stacking energy: -527.114 Base-Backbone interact. energy: -2.934 local terms energy: -563.582694 where: bonds (distance) C4'-P energy: -115.638 bonds (distance) P-C4' energy: -115.842 flat angles C4'-P-C4' energy: -127.395 flat angles P-C4'-P energy: -77.720 tors. eta vs tors. theta energy: -126.987 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2736.379461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.379461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.414170 (E_RNA) where: Base-Base interactions energy: -1907.636 where: short stacking energy: -845.638 Base-Backbone interact. energy: -2.084 local terms energy: -830.694096 where: bonds (distance) C4'-P energy: -128.148 bonds (distance) P-C4' energy: -151.342 flat angles C4'-P-C4' energy: -169.311 flat angles P-C4'-P energy: -125.492 tors. eta vs tors. theta energy: -256.401 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2653.443992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.443992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.841470 (E_RNA) where: Base-Base interactions energy: -1848.983 where: short stacking energy: -769.418 Base-Backbone interact. energy: -4.059 local terms energy: -805.799228 where: bonds (distance) C4'-P energy: -132.728 bonds (distance) P-C4' energy: -142.526 flat angles C4'-P-C4' energy: -178.016 flat angles P-C4'-P energy: -126.337 tors. eta vs tors. theta energy: -226.192 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2530.686040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.686040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.910385 (E_RNA) where: Base-Base interactions energy: -1754.916 where: short stacking energy: -737.476 Base-Backbone interact. energy: -2.522 local terms energy: -776.472339 where: bonds (distance) C4'-P energy: -151.764 bonds (distance) P-C4' energy: -138.865 flat angles C4'-P-C4' energy: -160.872 flat angles P-C4'-P energy: -107.351 tors. eta vs tors. theta energy: -217.620 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2442.395365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.395365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.758418 (E_RNA) where: Base-Base interactions energy: -1702.710 where: short stacking energy: -734.619 Base-Backbone interact. energy: -2.091 local terms energy: -740.958192 where: bonds (distance) C4'-P energy: -118.618 bonds (distance) P-C4' energy: -131.703 flat angles C4'-P-C4' energy: -177.853 flat angles P-C4'-P energy: -105.920 tors. eta vs tors. theta energy: -206.865 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2375.948856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.948856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.953943 (E_RNA) where: Base-Base interactions energy: -1642.753 where: short stacking energy: -686.272 Base-Backbone interact. energy: -0.868 local terms energy: -735.332881 where: bonds (distance) C4'-P energy: -129.816 bonds (distance) P-C4' energy: -140.633 flat angles C4'-P-C4' energy: -163.304 flat angles P-C4'-P energy: -85.855 tors. eta vs tors. theta energy: -215.725 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2241.717416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.717416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.850959 (E_RNA) where: Base-Base interactions energy: -1535.892 where: short stacking energy: -638.282 Base-Backbone interact. energy: -2.421 local terms energy: -708.538187 where: bonds (distance) C4'-P energy: -119.184 bonds (distance) P-C4' energy: -152.658 flat angles C4'-P-C4' energy: -153.022 flat angles P-C4'-P energy: -100.309 tors. eta vs tors. theta energy: -183.366 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2216.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.383088 (E_RNA) where: Base-Base interactions energy: -1560.471 where: short stacking energy: -637.227 Base-Backbone interact. energy: -2.477 local terms energy: -657.434523 where: bonds (distance) C4'-P energy: -112.223 bonds (distance) P-C4' energy: -125.319 flat angles C4'-P-C4' energy: -135.132 flat angles P-C4'-P energy: -99.311 tors. eta vs tors. theta energy: -185.449 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2081.992151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.992151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.833728 (E_RNA) where: Base-Base interactions energy: -1441.429 where: short stacking energy: -616.737 Base-Backbone interact. energy: -2.621 local terms energy: -643.784145 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -138.553 flat angles C4'-P-C4' energy: -139.644 flat angles P-C4'-P energy: -83.022 tors. eta vs tors. theta energy: -159.753 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: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2026.984986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.090051 (E_RNA) where: Base-Base interactions energy: -1404.164 where: short stacking energy: -572.373 Base-Backbone interact. energy: 1.676 local terms energy: -629.601649 where: bonds (distance) C4'-P energy: -115.051 bonds (distance) P-C4' energy: -112.086 flat angles C4'-P-C4' energy: -132.979 flat angles P-C4'-P energy: -92.507 tors. eta vs tors. theta energy: -176.978 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1902.691735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.691735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.386659 (E_RNA) where: Base-Base interactions energy: -1349.369 where: short stacking energy: -531.793 Base-Backbone interact. energy: 4.337 local terms energy: -563.354249 where: bonds (distance) C4'-P energy: -114.461 bonds (distance) P-C4' energy: -106.731 flat angles C4'-P-C4' energy: -127.203 flat angles P-C4'-P energy: -79.208 tors. eta vs tors. theta energy: -135.751 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2734.020851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.020851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.490194 (E_RNA) where: Base-Base interactions energy: -1866.445 where: short stacking energy: -814.762 Base-Backbone interact. energy: -4.757 local terms energy: -868.287957 where: bonds (distance) C4'-P energy: -147.891 bonds (distance) P-C4' energy: -155.479 flat angles C4'-P-C4' energy: -182.220 flat angles P-C4'-P energy: -131.462 tors. eta vs tors. theta energy: -251.236 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2648.426151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.426151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.501886 (E_RNA) where: Base-Base interactions energy: -1838.364 where: short stacking energy: -802.218 Base-Backbone interact. energy: -0.427 local terms energy: -813.710971 where: bonds (distance) C4'-P energy: -143.683 bonds (distance) P-C4' energy: -146.014 flat angles C4'-P-C4' energy: -181.239 flat angles P-C4'-P energy: -114.835 tors. eta vs tors. theta energy: -227.940 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2497.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.424584 (E_RNA) where: Base-Base interactions energy: -1725.335 where: short stacking energy: -738.993 Base-Backbone interact. energy: 0.639 local terms energy: -773.728309 where: bonds (distance) C4'-P energy: -143.371 bonds (distance) P-C4' energy: -139.703 flat angles C4'-P-C4' energy: -164.176 flat angles P-C4'-P energy: -107.861 tors. eta vs tors. theta energy: -218.619 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2438.742363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.742363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.288254 (E_RNA) where: Base-Base interactions energy: -1704.984 where: short stacking energy: -726.014 Base-Backbone interact. energy: -2.842 local terms energy: -735.461908 where: bonds (distance) C4'-P energy: -117.054 bonds (distance) P-C4' energy: -135.291 flat angles C4'-P-C4' energy: -163.116 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -219.396 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2415.524154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.996134 (E_RNA) where: Base-Base interactions energy: -1676.129 where: short stacking energy: -711.379 Base-Backbone interact. energy: 5.693 local terms energy: -749.559566 where: bonds (distance) C4'-P energy: -134.451 bonds (distance) P-C4' energy: -139.681 flat angles C4'-P-C4' energy: -170.734 flat angles P-C4'-P energy: -94.442 tors. eta vs tors. theta energy: -210.251 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2232.495218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.495218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.128059 (E_RNA) where: Base-Base interactions energy: -1567.992 where: short stacking energy: -652.142 Base-Backbone interact. energy: -3.695 local terms energy: -663.441657 where: bonds (distance) C4'-P energy: -114.305 bonds (distance) P-C4' energy: -134.032 flat angles C4'-P-C4' energy: -144.463 flat angles P-C4'-P energy: -89.552 tors. eta vs tors. theta energy: -181.089 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2219.276127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.276127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.511077 (E_RNA) where: Base-Base interactions energy: -1576.577 where: short stacking energy: -642.102 Base-Backbone interact. energy: 5.694 local terms energy: -653.628053 where: bonds (distance) C4'-P energy: -104.395 bonds (distance) P-C4' energy: -134.631 flat angles C4'-P-C4' energy: -140.565 flat angles P-C4'-P energy: -91.089 tors. eta vs tors. theta energy: -182.947 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2095.599236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.599236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.511221 (E_RNA) where: Base-Base interactions energy: -1458.990 where: short stacking energy: -568.280 Base-Backbone interact. energy: 1.845 local terms energy: -641.366867 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -123.002 flat angles C4'-P-C4' energy: -145.397 flat angles P-C4'-P energy: -93.518 tors. eta vs tors. theta energy: -157.990 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1984.308987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.446021 (E_RNA) where: Base-Base interactions energy: -1395.572 where: short stacking energy: -542.143 Base-Backbone interact. energy: 0.064 local terms energy: -592.937461 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -121.940 flat angles C4'-P-C4' energy: -138.618 flat angles P-C4'-P energy: -77.168 tors. eta vs tors. theta energy: -132.286 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1935.115071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.290249 (E_RNA) where: Base-Base interactions energy: -1346.631 where: short stacking energy: -545.075 Base-Backbone interact. energy: -1.575 local terms energy: -594.084247 where: bonds (distance) C4'-P energy: -114.659 bonds (distance) P-C4' energy: -135.011 flat angles C4'-P-C4' energy: -126.965 flat angles P-C4'-P energy: -69.763 tors. eta vs tors. theta energy: -147.687 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2758.986052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.986052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.664258 (E_RNA) where: Base-Base interactions energy: -1895.959 where: short stacking energy: -800.985 Base-Backbone interact. energy: -3.786 local terms energy: -861.918609 where: bonds (distance) C4'-P energy: -155.318 bonds (distance) P-C4' energy: -152.529 flat angles C4'-P-C4' energy: -185.156 flat angles P-C4'-P energy: -119.189 tors. eta vs tors. theta energy: -249.726 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2638.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.308687 (E_RNA) where: Base-Base interactions energy: -1841.986 where: short stacking energy: -790.371 Base-Backbone interact. energy: -1.830 local terms energy: -798.493266 where: bonds (distance) C4'-P energy: -149.163 bonds (distance) P-C4' energy: -143.084 flat angles C4'-P-C4' energy: -167.143 flat angles P-C4'-P energy: -111.439 tors. eta vs tors. theta energy: -227.664 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2545.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.648977 (E_RNA) where: Base-Base interactions energy: -1748.546 where: short stacking energy: -751.718 Base-Backbone interact. energy: -5.769 local terms energy: -793.334424 where: bonds (distance) C4'-P energy: -141.059 bonds (distance) P-C4' energy: -151.851 flat angles C4'-P-C4' energy: -167.538 flat angles P-C4'-P energy: -112.373 tors. eta vs tors. theta energy: -220.515 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: 184 Temperature: 1.050000 Total energy: -2456.690588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.690588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.920400 (E_RNA) where: Base-Base interactions energy: -1673.830 where: short stacking energy: -721.726 Base-Backbone interact. energy: 1.457 local terms energy: -786.546868 where: bonds (distance) C4'-P energy: -153.179 bonds (distance) P-C4' energy: -149.797 flat angles C4'-P-C4' energy: -160.545 flat angles P-C4'-P energy: -103.105 tors. eta vs tors. theta energy: -219.921 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2379.919854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.919854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.013324 (E_RNA) where: Base-Base interactions energy: -1633.909 where: short stacking energy: -682.389 Base-Backbone interact. energy: -1.279 local terms energy: -748.825494 where: bonds (distance) C4'-P energy: -141.877 bonds (distance) P-C4' energy: -132.079 flat angles C4'-P-C4' energy: -154.109 flat angles P-C4'-P energy: -111.679 tors. eta vs tors. theta energy: -209.082 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2261.477907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.477907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.163616 (E_RNA) where: Base-Base interactions energy: -1540.848 where: short stacking energy: -636.264 Base-Backbone interact. energy: -3.213 local terms energy: -720.102109 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -132.476 flat angles C4'-P-C4' energy: -148.051 flat angles P-C4'-P energy: -124.556 tors. eta vs tors. theta energy: -188.953 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2154.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.981694 (E_RNA) where: Base-Base interactions energy: -1520.875 where: short stacking energy: -599.696 Base-Backbone interact. energy: 0.997 local terms energy: -638.103318 where: bonds (distance) C4'-P energy: -107.493 bonds (distance) P-C4' energy: -132.236 flat angles C4'-P-C4' energy: -134.090 flat angles P-C4'-P energy: -107.250 tors. eta vs tors. theta energy: -157.036 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2130.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.288982 (E_RNA) where: Base-Base interactions energy: -1454.208 where: short stacking energy: -557.597 Base-Backbone interact. energy: -2.901 local terms energy: -677.180025 where: bonds (distance) C4'-P energy: -146.973 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -136.021 flat angles P-C4'-P energy: -87.968 tors. eta vs tors. theta energy: -179.750 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2001.260724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.260724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.996636 (E_RNA) where: Base-Base interactions energy: -1411.332 where: short stacking energy: -564.459 Base-Backbone interact. energy: 0.572 local terms energy: -594.236145 where: bonds (distance) C4'-P energy: -107.186 bonds (distance) P-C4' energy: -129.121 flat angles C4'-P-C4' energy: -134.831 flat angles P-C4'-P energy: -82.075 tors. eta vs tors. theta energy: -141.023 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1985.803870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.803870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.558339 (E_RNA) where: Base-Base interactions energy: -1388.767 where: short stacking energy: -561.556 Base-Backbone interact. energy: 0.060 local terms energy: -600.851009 where: bonds (distance) C4'-P energy: -105.737 bonds (distance) P-C4' energy: -129.427 flat angles C4'-P-C4' energy: -139.903 flat angles P-C4'-P energy: -73.088 tors. eta vs tors. theta energy: -152.697 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2746.249003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.249003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.432234 (E_RNA) where: Base-Base interactions energy: -1877.253 where: short stacking energy: -818.077 Base-Backbone interact. energy: -1.865 local terms energy: -871.314235 where: bonds (distance) C4'-P energy: -159.278 bonds (distance) P-C4' energy: -155.111 flat angles C4'-P-C4' energy: -183.148 flat angles P-C4'-P energy: -122.963 tors. eta vs tors. theta energy: -250.814 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2647.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.269433 (E_RNA) where: Base-Base interactions energy: -1815.594 where: short stacking energy: -772.074 Base-Backbone interact. energy: -4.757 local terms energy: -832.919064 where: bonds (distance) C4'-P energy: -166.842 bonds (distance) P-C4' energy: -157.379 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -124.614 tors. eta vs tors. theta energy: -226.978 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2538.391775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.391775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.400104 (E_RNA) where: Base-Base interactions energy: -1740.105 where: short stacking energy: -745.638 Base-Backbone interact. energy: -2.851 local terms energy: -798.444124 where: bonds (distance) C4'-P energy: -151.219 bonds (distance) P-C4' energy: -152.296 flat angles C4'-P-C4' energy: -168.945 flat angles P-C4'-P energy: -105.000 tors. eta vs tors. theta energy: -220.984 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2434.173831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.173831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.487036 (E_RNA) where: Base-Base interactions energy: -1657.969 where: short stacking energy: -716.827 Base-Backbone interact. energy: -0.372 local terms energy: -779.145855 where: bonds (distance) C4'-P energy: -139.729 bonds (distance) P-C4' energy: -135.370 flat angles C4'-P-C4' energy: -178.319 flat angles P-C4'-P energy: -111.831 tors. eta vs tors. theta energy: -213.896 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2409.528310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.528310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.849622 (E_RNA) where: Base-Base interactions energy: -1663.585 where: short stacking energy: -675.810 Base-Backbone interact. energy: -2.259 local terms energy: -748.006113 where: bonds (distance) C4'-P energy: -119.557 bonds (distance) P-C4' energy: -143.073 flat angles C4'-P-C4' energy: -161.564 flat angles P-C4'-P energy: -111.951 tors. eta vs tors. theta energy: -211.860 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2289.748010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.748010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.497535 (E_RNA) where: Base-Base interactions energy: -1591.479 where: short stacking energy: -666.547 Base-Backbone interact. energy: 0.558 local terms energy: -701.576093 where: bonds (distance) C4'-P energy: -128.555 bonds (distance) P-C4' energy: -143.295 flat angles C4'-P-C4' energy: -154.366 flat angles P-C4'-P energy: -99.738 tors. eta vs tors. theta energy: -175.622 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2176.837150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.837150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.105976 (E_RNA) where: Base-Base interactions energy: -1530.944 where: short stacking energy: -610.093 Base-Backbone interact. energy: -2.575 local terms energy: -645.586838 where: bonds (distance) C4'-P energy: -121.920 bonds (distance) P-C4' energy: -130.788 flat angles C4'-P-C4' energy: -141.267 flat angles P-C4'-P energy: -89.687 tors. eta vs tors. theta energy: -161.925 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2153.216627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.216627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.488406 (E_RNA) where: Base-Base interactions energy: -1478.437 where: short stacking energy: -569.640 Base-Backbone interact. energy: -3.896 local terms energy: -675.155119 where: bonds (distance) C4'-P energy: -127.306 bonds (distance) P-C4' energy: -146.214 flat angles C4'-P-C4' energy: -144.264 flat angles P-C4'-P energy: -82.257 tors. eta vs tors. theta energy: -175.114 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2002.459739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.459739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.599194 (E_RNA) where: Base-Base interactions energy: -1414.149 where: short stacking energy: -589.873 Base-Backbone interact. energy: -3.380 local terms energy: -593.071015 where: bonds (distance) C4'-P energy: -97.095 bonds (distance) P-C4' energy: -138.886 flat angles C4'-P-C4' energy: -137.895 flat angles P-C4'-P energy: -76.191 tors. eta vs tors. theta energy: -143.004 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -2000.902112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.902112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.130215 (E_RNA) where: Base-Base interactions energy: -1394.104 where: short stacking energy: -542.225 Base-Backbone interact. energy: -0.085 local terms energy: -608.940620 where: bonds (distance) C4'-P energy: -123.613 bonds (distance) P-C4' energy: -126.676 flat angles C4'-P-C4' energy: -133.090 flat angles P-C4'-P energy: -70.395 tors. eta vs tors. theta energy: -155.167 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2748.049084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.049084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.306820 (E_RNA) where: Base-Base interactions energy: -1906.439 where: short stacking energy: -820.283 Base-Backbone interact. energy: -2.865 local terms energy: -843.002915 where: bonds (distance) C4'-P energy: -147.589 bonds (distance) P-C4' energy: -150.208 flat angles C4'-P-C4' energy: -177.128 flat angles P-C4'-P energy: -124.572 tors. eta vs tors. theta energy: -243.505 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2660.689891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.689891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.140080 (E_RNA) where: Base-Base interactions energy: -1847.323 where: short stacking energy: -789.080 Base-Backbone interact. energy: -2.674 local terms energy: -815.142955 where: bonds (distance) C4'-P energy: -148.864 bonds (distance) P-C4' energy: -153.514 flat angles C4'-P-C4' energy: -162.663 flat angles P-C4'-P energy: -108.379 tors. eta vs tors. theta energy: -241.723 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2524.640133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.640133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.235191 (E_RNA) where: Base-Base interactions energy: -1739.271 where: short stacking energy: -764.621 Base-Backbone interact. energy: -2.555 local terms energy: -786.409422 where: bonds (distance) C4'-P energy: -153.174 bonds (distance) P-C4' energy: -126.759 flat angles C4'-P-C4' energy: -160.954 flat angles P-C4'-P energy: -109.160 tors. eta vs tors. theta energy: -236.363 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2490.706934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.706934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.959538 (E_RNA) where: Base-Base interactions energy: -1729.231 where: short stacking energy: -724.047 Base-Backbone interact. energy: -3.552 local terms energy: -761.176902 where: bonds (distance) C4'-P energy: -126.597 bonds (distance) P-C4' energy: -151.253 flat angles C4'-P-C4' energy: -169.511 flat angles P-C4'-P energy: -101.843 tors. eta vs tors. theta energy: -211.973 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2393.576682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.576682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.651374 (E_RNA) where: Base-Base interactions energy: -1672.197 where: short stacking energy: -688.996 Base-Backbone interact. energy: 0.259 local terms energy: -723.713398 where: bonds (distance) C4'-P energy: -128.286 bonds (distance) P-C4' energy: -139.414 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -105.735 tors. eta vs tors. theta energy: -205.951 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2301.024072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.024072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.370666 (E_RNA) where: Base-Base interactions energy: -1591.592 where: short stacking energy: -677.548 Base-Backbone interact. energy: -1.905 local terms energy: -712.873042 where: bonds (distance) C4'-P energy: -124.829 bonds (distance) P-C4' energy: -132.038 flat angles C4'-P-C4' energy: -162.783 flat angles P-C4'-P energy: -109.811 tors. eta vs tors. theta energy: -183.411 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2140.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.926985 (E_RNA) where: Base-Base interactions energy: -1481.242 where: short stacking energy: -573.427 Base-Backbone interact. energy: 1.602 local terms energy: -663.286389 where: bonds (distance) C4'-P energy: -132.822 bonds (distance) P-C4' energy: -125.111 flat angles C4'-P-C4' energy: -147.852 flat angles P-C4'-P energy: -98.859 tors. eta vs tors. theta energy: -158.643 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2129.180534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.180534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.920495 (E_RNA) where: Base-Base interactions energy: -1502.037 where: short stacking energy: -623.081 Base-Backbone interact. energy: -1.057 local terms energy: -630.826987 where: bonds (distance) C4'-P energy: -121.958 bonds (distance) P-C4' energy: -111.426 flat angles C4'-P-C4' energy: -146.911 flat angles P-C4'-P energy: -75.657 tors. eta vs tors. theta energy: -174.874 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1974.590823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.590823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.317065 (E_RNA) where: Base-Base interactions energy: -1364.440 where: short stacking energy: -538.649 Base-Backbone interact. energy: -3.960 local terms energy: -614.917179 where: bonds (distance) C4'-P energy: -100.481 bonds (distance) P-C4' energy: -135.994 flat angles C4'-P-C4' energy: -139.645 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -148.147 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1928.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.849485 (E_RNA) where: Base-Base interactions energy: -1350.091 where: short stacking energy: -533.026 Base-Backbone interact. energy: 0.756 local terms energy: -586.513698 where: bonds (distance) C4'-P energy: -117.305 bonds (distance) P-C4' energy: -114.675 flat angles C4'-P-C4' energy: -137.559 flat angles P-C4'-P energy: -88.369 tors. eta vs tors. theta energy: -128.605 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2757.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.924230 (E_RNA) where: Base-Base interactions energy: -1901.115 where: short stacking energy: -829.105 Base-Backbone interact. energy: -3.680 local terms energy: -856.129615 where: bonds (distance) C4'-P energy: -158.756 bonds (distance) P-C4' energy: -151.033 flat angles C4'-P-C4' energy: -178.490 flat angles P-C4'-P energy: -127.089 tors. eta vs tors. theta energy: -240.762 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2637.095301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.095301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.023660 (E_RNA) where: Base-Base interactions energy: -1800.662 where: short stacking energy: -762.148 Base-Backbone interact. energy: -4.152 local terms energy: -837.209507 where: bonds (distance) C4'-P energy: -169.665 bonds (distance) P-C4' energy: -149.043 flat angles C4'-P-C4' energy: -174.137 flat angles P-C4'-P energy: -112.446 tors. eta vs tors. theta energy: -231.919 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2561.564486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.564486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.928433 (E_RNA) where: Base-Base interactions energy: -1756.840 where: short stacking energy: -771.521 Base-Backbone interact. energy: 0.661 local terms energy: -807.749067 where: bonds (distance) C4'-P energy: -144.629 bonds (distance) P-C4' energy: -142.773 flat angles C4'-P-C4' energy: -178.769 flat angles P-C4'-P energy: -109.663 tors. eta vs tors. theta energy: -231.914 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2477.650077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.650077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.367148 (E_RNA) where: Base-Base interactions energy: -1736.293 where: short stacking energy: -729.485 Base-Backbone interact. energy: -2.236 local terms energy: -740.837571 where: bonds (distance) C4'-P energy: -131.282 bonds (distance) P-C4' energy: -144.877 flat angles C4'-P-C4' energy: -156.833 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -209.924 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2405.989057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.196755 (E_RNA) where: Base-Base interactions energy: -1671.688 where: short stacking energy: -716.667 Base-Backbone interact. energy: -1.497 local terms energy: -736.012191 where: bonds (distance) C4'-P energy: -136.782 bonds (distance) P-C4' energy: -134.527 flat angles C4'-P-C4' energy: -157.655 flat angles P-C4'-P energy: -107.653 tors. eta vs tors. theta energy: -199.395 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2267.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.006364 (E_RNA) where: Base-Base interactions energy: -1602.264 where: short stacking energy: -649.817 Base-Backbone interact. energy: -2.368 local terms energy: -665.374976 where: bonds (distance) C4'-P energy: -120.521 bonds (distance) P-C4' energy: -125.088 flat angles C4'-P-C4' energy: -142.997 flat angles P-C4'-P energy: -88.882 tors. eta vs tors. theta energy: -187.887 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2158.627260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.627260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.175104 (E_RNA) where: Base-Base interactions energy: -1491.944 where: short stacking energy: -587.017 Base-Backbone interact. energy: -3.727 local terms energy: -666.504091 where: bonds (distance) C4'-P energy: -128.576 bonds (distance) P-C4' energy: -140.430 flat angles C4'-P-C4' energy: -138.779 flat angles P-C4'-P energy: -95.864 tors. eta vs tors. theta energy: -162.856 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2189.200364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.200364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.635548 (E_RNA) where: Base-Base interactions energy: -1552.731 where: short stacking energy: -624.529 Base-Backbone interact. energy: 1.667 local terms energy: -641.571470 where: bonds (distance) C4'-P energy: -106.773 bonds (distance) P-C4' energy: -121.601 flat angles C4'-P-C4' energy: -154.982 flat angles P-C4'-P energy: -82.811 tors. eta vs tors. theta energy: -175.404 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1963.757007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.757007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.909776 (E_RNA) where: Base-Base interactions energy: -1345.912 where: short stacking energy: -533.004 Base-Backbone interact. energy: 3.389 local terms energy: -625.387114 where: bonds (distance) C4'-P energy: -131.509 bonds (distance) P-C4' energy: -129.895 flat angles C4'-P-C4' energy: -128.150 flat angles P-C4'-P energy: -85.985 tors. eta vs tors. theta energy: -149.847 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1880.155879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.155879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.065536 (E_RNA) where: Base-Base interactions energy: -1345.271 where: short stacking energy: -534.201 Base-Backbone interact. energy: -0.670 local terms energy: -544.123995 where: bonds (distance) C4'-P energy: -119.754 bonds (distance) P-C4' energy: -113.655 flat angles C4'-P-C4' energy: -109.520 flat angles P-C4'-P energy: -80.431 tors. eta vs tors. theta energy: -120.764 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2762.978553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.978553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.191000 (E_RNA) where: Base-Base interactions energy: -1893.191 where: short stacking energy: -819.877 Base-Backbone interact. energy: -4.835 local terms energy: -867.165225 where: bonds (distance) C4'-P energy: -164.740 bonds (distance) P-C4' energy: -165.289 flat angles C4'-P-C4' energy: -174.527 flat angles P-C4'-P energy: -123.287 tors. eta vs tors. theta energy: -239.322 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2646.066472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.066472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.519202 (E_RNA) where: Base-Base interactions energy: -1826.953 where: short stacking energy: -784.885 Base-Backbone interact. energy: -3.682 local terms energy: -818.883479 where: bonds (distance) C4'-P energy: -151.632 bonds (distance) P-C4' energy: -150.123 flat angles C4'-P-C4' energy: -170.426 flat angles P-C4'-P energy: -109.215 tors. eta vs tors. theta energy: -237.487 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2554.430422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.430422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.729979 (E_RNA) where: Base-Base interactions energy: -1745.946 where: short stacking energy: -733.810 Base-Backbone interact. energy: -4.379 local terms energy: -806.405023 where: bonds (distance) C4'-P energy: -127.255 bonds (distance) P-C4' energy: -171.441 flat angles C4'-P-C4' energy: -164.739 flat angles P-C4'-P energy: -118.597 tors. eta vs tors. theta energy: -224.372 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2479.896903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.896903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.305689 (E_RNA) where: Base-Base interactions energy: -1730.328 where: short stacking energy: -742.386 Base-Backbone interact. energy: -2.543 local terms energy: -750.435358 where: bonds (distance) C4'-P energy: -142.213 bonds (distance) P-C4' energy: -130.186 flat angles C4'-P-C4' energy: -174.705 flat angles P-C4'-P energy: -92.255 tors. eta vs tors. theta energy: -211.077 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2392.408563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.408563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.049385 (E_RNA) where: Base-Base interactions energy: -1660.154 where: short stacking energy: -677.209 Base-Backbone interact. energy: -2.020 local terms energy: -733.874778 where: bonds (distance) C4'-P energy: -138.433 bonds (distance) P-C4' energy: -136.353 flat angles C4'-P-C4' energy: -151.732 flat angles P-C4'-P energy: -112.132 tors. eta vs tors. theta energy: -195.226 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2279.696282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.696282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.730464 (E_RNA) where: Base-Base interactions energy: -1600.600 where: short stacking energy: -669.597 Base-Backbone interact. energy: -1.006 local terms energy: -681.124768 where: bonds (distance) C4'-P energy: -117.491 bonds (distance) P-C4' energy: -119.343 flat angles C4'-P-C4' energy: -143.240 flat angles P-C4'-P energy: -101.311 tors. eta vs tors. theta energy: -199.741 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2236.564261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.564261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.409123 (E_RNA) where: Base-Base interactions energy: -1570.422 where: short stacking energy: -649.809 Base-Backbone interact. energy: 2.440 local terms energy: -673.426648 where: bonds (distance) C4'-P energy: -132.797 bonds (distance) P-C4' energy: -119.294 flat angles C4'-P-C4' energy: -136.783 flat angles P-C4'-P energy: -101.406 tors. eta vs tors. theta energy: -183.147 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2135.495501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.495501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.798100 (E_RNA) where: Base-Base interactions energy: -1502.206 where: short stacking energy: -607.738 Base-Backbone interact. energy: -3.690 local terms energy: -632.902562 where: bonds (distance) C4'-P energy: -125.448 bonds (distance) P-C4' energy: -116.769 flat angles C4'-P-C4' energy: -130.577 flat angles P-C4'-P energy: -93.288 tors. eta vs tors. theta energy: -166.821 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2044.342096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.342096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.973622 (E_RNA) where: Base-Base interactions energy: -1445.919 where: short stacking energy: -576.681 Base-Backbone interact. energy: 4.650 local terms energy: -605.704503 where: bonds (distance) C4'-P energy: -122.511 bonds (distance) P-C4' energy: -129.486 flat angles C4'-P-C4' energy: -124.630 flat angles P-C4'-P energy: -78.831 tors. eta vs tors. theta energy: -150.246 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1927.618579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.618579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.017514 (E_RNA) where: Base-Base interactions energy: -1360.005 where: short stacking energy: -523.543 Base-Backbone interact. energy: 1.204 local terms energy: -574.216680 where: bonds (distance) C4'-P energy: -117.225 bonds (distance) P-C4' energy: -114.562 flat angles C4'-P-C4' energy: -144.355 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -135.594 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2716.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.330800 (E_RNA) where: Base-Base interactions energy: -1874.244 where: short stacking energy: -813.373 Base-Backbone interact. energy: -5.229 local terms energy: -840.858373 where: bonds (distance) C4'-P energy: -161.836 bonds (distance) P-C4' energy: -139.263 flat angles C4'-P-C4' energy: -175.234 flat angles P-C4'-P energy: -122.254 tors. eta vs tors. theta energy: -242.272 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2653.742333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.742333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.056183 (E_RNA) where: Base-Base interactions energy: -1837.103 where: short stacking energy: -773.661 Base-Backbone interact. energy: -3.161 local terms energy: -816.792367 where: bonds (distance) C4'-P energy: -149.404 bonds (distance) P-C4' energy: -151.284 flat angles C4'-P-C4' energy: -177.127 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -238.975 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: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2520.427519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.427519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.943031 (E_RNA) where: Base-Base interactions energy: -1748.564 where: short stacking energy: -757.811 Base-Backbone interact. energy: -0.145 local terms energy: -776.234491 where: bonds (distance) C4'-P energy: -137.178 bonds (distance) P-C4' energy: -141.986 flat angles C4'-P-C4' energy: -166.797 flat angles P-C4'-P energy: -111.997 tors. eta vs tors. theta energy: -218.275 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2454.248371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.248371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.309533 (E_RNA) where: Base-Base interactions energy: -1694.906 where: short stacking energy: -707.794 Base-Backbone interact. energy: -1.915 local terms energy: -759.488310 where: bonds (distance) C4'-P energy: -150.810 bonds (distance) P-C4' energy: -136.353 flat angles C4'-P-C4' energy: -160.412 flat angles P-C4'-P energy: -115.675 tors. eta vs tors. theta energy: -196.238 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2347.773946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.773946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.095967 (E_RNA) where: Base-Base interactions energy: -1642.225 where: short stacking energy: -700.277 Base-Backbone interact. energy: -1.763 local terms energy: -709.108034 where: bonds (distance) C4'-P energy: -127.399 bonds (distance) P-C4' energy: -123.506 flat angles C4'-P-C4' energy: -152.581 flat angles P-C4'-P energy: -103.597 tors. eta vs tors. theta energy: -202.025 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2289.149346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.149346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.200151 (E_RNA) where: Base-Base interactions energy: -1584.850 where: short stacking energy: -647.202 Base-Backbone interact. energy: 0.505 local terms energy: -707.855954 where: bonds (distance) C4'-P energy: -133.807 bonds (distance) P-C4' energy: -124.713 flat angles C4'-P-C4' energy: -166.532 flat angles P-C4'-P energy: -103.086 tors. eta vs tors. theta energy: -179.718 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2269.507411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.507411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.721604 (E_RNA) where: Base-Base interactions energy: -1561.010 where: short stacking energy: -621.239 Base-Backbone interact. energy: 0.152 local terms energy: -713.863554 where: bonds (distance) C4'-P energy: -133.592 bonds (distance) P-C4' energy: -135.593 flat angles C4'-P-C4' energy: -146.706 flat angles P-C4'-P energy: -108.723 tors. eta vs tors. theta energy: -189.250 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2132.633781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.633781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.268139 (E_RNA) where: Base-Base interactions energy: -1511.795 where: short stacking energy: -599.103 Base-Backbone interact. energy: -2.700 local terms energy: -621.772356 where: bonds (distance) C4'-P energy: -120.440 bonds (distance) P-C4' energy: -128.054 flat angles C4'-P-C4' energy: -119.634 flat angles P-C4'-P energy: -91.433 tors. eta vs tors. theta energy: -162.212 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1974.111886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.111886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.977797 (E_RNA) where: Base-Base interactions energy: -1412.710 where: short stacking energy: -548.067 Base-Backbone interact. energy: -2.469 local terms energy: -564.798690 where: bonds (distance) C4'-P energy: -132.026 bonds (distance) P-C4' energy: -99.067 flat angles C4'-P-C4' energy: -118.709 flat angles P-C4'-P energy: -89.133 tors. eta vs tors. theta energy: -125.865 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1943.904492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.904492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.201747 (E_RNA) where: Base-Base interactions energy: -1347.254 where: short stacking energy: -518.226 Base-Backbone interact. energy: -2.314 local terms energy: -597.634615 where: bonds (distance) C4'-P energy: -112.674 bonds (distance) P-C4' energy: -118.884 flat angles C4'-P-C4' energy: -132.814 flat angles P-C4'-P energy: -78.597 tors. eta vs tors. theta energy: -154.665 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2742.468717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.468717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.405506 (E_RNA) where: Base-Base interactions energy: -1901.696 where: short stacking energy: -818.413 Base-Backbone interact. energy: -1.232 local terms energy: -846.477410 where: bonds (distance) C4'-P energy: -149.660 bonds (distance) P-C4' energy: -154.584 flat angles C4'-P-C4' energy: -180.256 flat angles P-C4'-P energy: -131.317 tors. eta vs tors. theta energy: -230.661 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2667.718875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.718875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.181284 (E_RNA) where: Base-Base interactions energy: -1835.604 where: short stacking energy: -813.763 Base-Backbone interact. energy: -2.812 local terms energy: -833.765400 where: bonds (distance) C4'-P energy: -146.506 bonds (distance) P-C4' energy: -157.581 flat angles C4'-P-C4' energy: -178.339 flat angles P-C4'-P energy: -112.910 tors. eta vs tors. theta energy: -238.430 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2555.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.271101 (E_RNA) where: Base-Base interactions energy: -1759.266 where: short stacking energy: -775.855 Base-Backbone interact. energy: -2.177 local terms energy: -795.827964 where: bonds (distance) C4'-P energy: -136.303 bonds (distance) P-C4' energy: -146.656 flat angles C4'-P-C4' energy: -169.940 flat angles P-C4'-P energy: -109.758 tors. eta vs tors. theta energy: -233.171 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2445.978979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.978979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.116380 (E_RNA) where: Base-Base interactions energy: -1711.385 where: short stacking energy: -739.697 Base-Backbone interact. energy: -0.496 local terms energy: -737.235707 where: bonds (distance) C4'-P energy: -117.395 bonds (distance) P-C4' energy: -118.000 flat angles C4'-P-C4' energy: -176.672 flat angles P-C4'-P energy: -113.980 tors. eta vs tors. theta energy: -211.189 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2374.149319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.149319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.049142 (E_RNA) where: Base-Base interactions energy: -1647.983 where: short stacking energy: -716.129 Base-Backbone interact. energy: -2.552 local terms energy: -728.513838 where: bonds (distance) C4'-P energy: -132.592 bonds (distance) P-C4' energy: -132.110 flat angles C4'-P-C4' energy: -152.819 flat angles P-C4'-P energy: -106.208 tors. eta vs tors. theta energy: -204.785 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2297.724294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.724294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.132441 (E_RNA) where: Base-Base interactions energy: -1589.476 where: short stacking energy: -661.754 Base-Backbone interact. energy: 0.333 local terms energy: -710.988633 where: bonds (distance) C4'-P energy: -117.392 bonds (distance) P-C4' energy: -143.547 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -102.744 tors. eta vs tors. theta energy: -200.306 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2239.659012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.659012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.472540 (E_RNA) where: Base-Base interactions energy: -1596.382 where: short stacking energy: -666.360 Base-Backbone interact. energy: -0.774 local terms energy: -644.316538 where: bonds (distance) C4'-P energy: -114.320 bonds (distance) P-C4' energy: -106.486 flat angles C4'-P-C4' energy: -139.795 flat angles P-C4'-P energy: -95.096 tors. eta vs tors. theta energy: -188.619 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2109.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.097320 (E_RNA) where: Base-Base interactions energy: -1477.330 where: short stacking energy: -588.276 Base-Backbone interact. energy: 1.895 local terms energy: -640.662189 where: bonds (distance) C4'-P energy: -113.357 bonds (distance) P-C4' energy: -134.107 flat angles C4'-P-C4' energy: -142.994 flat angles P-C4'-P energy: -88.766 tors. eta vs tors. theta energy: -161.438 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2017.532837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.532837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.765542 (E_RNA) where: Base-Base interactions energy: -1402.500 where: short stacking energy: -561.136 Base-Backbone interact. energy: -0.033 local terms energy: -620.232078 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -109.605 flat angles C4'-P-C4' energy: -142.645 flat angles P-C4'-P energy: -85.249 tors. eta vs tors. theta energy: -159.329 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1898.000540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.000540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.212768 (E_RNA) where: Base-Base interactions energy: -1361.731 where: short stacking energy: -521.620 Base-Backbone interact. energy: 0.908 local terms energy: -542.389569 where: bonds (distance) C4'-P energy: -101.254 bonds (distance) P-C4' energy: -102.762 flat angles C4'-P-C4' energy: -131.072 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -137.244 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2763.528211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.528211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.329340 (E_RNA) where: Base-Base interactions energy: -1924.126 where: short stacking energy: -833.891 Base-Backbone interact. energy: -3.371 local terms energy: -841.832243 where: bonds (distance) C4'-P energy: -130.482 bonds (distance) P-C4' energy: -142.271 flat angles C4'-P-C4' energy: -178.384 flat angles P-C4'-P energy: -126.741 tors. eta vs tors. theta energy: -263.954 Dist. restrs. and SS energy: 5.801 (S_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: 191 Temperature: 0.950000 Total energy: -2689.552708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.552708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.630834 (E_RNA) where: Base-Base interactions energy: -1855.599 where: short stacking energy: -796.527 Base-Backbone interact. energy: -1.841 local terms energy: -837.190973 where: bonds (distance) C4'-P energy: -150.872 bonds (distance) P-C4' energy: -139.690 flat angles C4'-P-C4' energy: -183.209 flat angles P-C4'-P energy: -112.329 tors. eta vs tors. theta energy: -251.091 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2533.514033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.514033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.791671 (E_RNA) where: Base-Base interactions energy: -1761.099 where: short stacking energy: -754.704 Base-Backbone interact. energy: -0.945 local terms energy: -773.747875 where: bonds (distance) C4'-P energy: -129.857 bonds (distance) P-C4' energy: -132.145 flat angles C4'-P-C4' energy: -175.625 flat angles P-C4'-P energy: -109.660 tors. eta vs tors. theta energy: -226.461 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2438.476349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.476349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.651719 (E_RNA) where: Base-Base interactions energy: -1690.504 where: short stacking energy: -734.507 Base-Backbone interact. energy: -0.983 local terms energy: -750.164271 where: bonds (distance) C4'-P energy: -118.765 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -164.600 flat angles P-C4'-P energy: -106.713 tors. eta vs tors. theta energy: -213.753 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2397.931969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.931969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.025175 (E_RNA) where: Base-Base interactions energy: -1639.597 where: short stacking energy: -707.727 Base-Backbone interact. energy: -1.551 local terms energy: -760.876421 where: bonds (distance) C4'-P energy: -144.656 bonds (distance) P-C4' energy: -139.253 flat angles C4'-P-C4' energy: -147.583 flat angles P-C4'-P energy: -105.376 tors. eta vs tors. theta energy: -224.008 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2285.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.525534 (E_RNA) where: Base-Base interactions energy: -1599.809 where: short stacking energy: -657.995 Base-Backbone interact. energy: 3.453 local terms energy: -695.168884 where: bonds (distance) C4'-P energy: -124.301 bonds (distance) P-C4' energy: -135.276 flat angles C4'-P-C4' energy: -153.802 flat angles P-C4'-P energy: -97.230 tors. eta vs tors. theta energy: -184.559 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2220.786707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.786707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.181772 (E_RNA) where: Base-Base interactions energy: -1509.354 where: short stacking energy: -613.087 Base-Backbone interact. energy: -4.167 local terms energy: -710.660218 where: bonds (distance) C4'-P energy: -132.847 bonds (distance) P-C4' energy: -136.756 flat angles C4'-P-C4' energy: -160.108 flat angles P-C4'-P energy: -104.993 tors. eta vs tors. theta energy: -175.956 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2104.453751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.453751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.718002 (E_RNA) where: Base-Base interactions energy: -1490.449 where: short stacking energy: -602.092 Base-Backbone interact. energy: -1.702 local terms energy: -620.567272 where: bonds (distance) C4'-P energy: -124.799 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -136.398 flat angles P-C4'-P energy: -81.713 tors. eta vs tors. theta energy: -168.540 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2046.023978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.023978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.307942 (E_RNA) where: Base-Base interactions energy: -1426.740 where: short stacking energy: -564.100 Base-Backbone interact. energy: -1.682 local terms energy: -620.885663 where: bonds (distance) C4'-P energy: -111.219 bonds (distance) P-C4' energy: -117.630 flat angles C4'-P-C4' energy: -132.781 flat angles P-C4'-P energy: -99.385 tors. eta vs tors. theta energy: -159.870 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1921.788959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.788959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.861635 (E_RNA) where: Base-Base interactions energy: -1371.890 where: short stacking energy: -548.222 Base-Backbone interact. energy: -1.249 local terms energy: -555.722322 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -116.502 flat angles C4'-P-C4' energy: -134.189 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -130.099 Dist. restrs. and SS energy: 7.073 (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: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2741.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.902590 (E_RNA) where: Base-Base interactions energy: -1891.125 where: short stacking energy: -827.246 Base-Backbone interact. energy: -2.068 local terms energy: -852.709192 where: bonds (distance) C4'-P energy: -150.520 bonds (distance) P-C4' energy: -150.407 flat angles C4'-P-C4' energy: -182.887 flat angles P-C4'-P energy: -124.751 tors. eta vs tors. theta energy: -244.144 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2704.387557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.387557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.361892 (E_RNA) where: Base-Base interactions energy: -1881.442 where: short stacking energy: -807.676 Base-Backbone interact. energy: 2.637 local terms energy: -832.557568 where: bonds (distance) C4'-P energy: -146.088 bonds (distance) P-C4' energy: -148.110 flat angles C4'-P-C4' energy: -176.388 flat angles P-C4'-P energy: -109.068 tors. eta vs tors. theta energy: -252.904 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2522.408109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.408109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.550473 (E_RNA) where: Base-Base interactions energy: -1756.866 where: short stacking energy: -745.887 Base-Backbone interact. energy: -3.750 local terms energy: -764.934981 where: bonds (distance) C4'-P energy: -134.249 bonds (distance) P-C4' energy: -126.503 flat angles C4'-P-C4' energy: -161.501 flat angles P-C4'-P energy: -118.163 tors. eta vs tors. theta energy: -224.519 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2458.977365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.977365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.318383 (E_RNA) where: Base-Base interactions energy: -1715.769 where: short stacking energy: -729.223 Base-Backbone interact. energy: -4.497 local terms energy: -742.052771 where: bonds (distance) C4'-P energy: -118.562 bonds (distance) P-C4' energy: -142.164 flat angles C4'-P-C4' energy: -155.230 flat angles P-C4'-P energy: -100.697 tors. eta vs tors. theta energy: -225.399 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2408.882247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.882247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.748991 (E_RNA) where: Base-Base interactions energy: -1654.438 where: short stacking energy: -703.992 Base-Backbone interact. energy: 0.056 local terms energy: -757.367441 where: bonds (distance) C4'-P energy: -146.707 bonds (distance) P-C4' energy: -128.093 flat angles C4'-P-C4' energy: -155.443 flat angles P-C4'-P energy: -106.393 tors. eta vs tors. theta energy: -220.732 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2305.363142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.363142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.526125 (E_RNA) where: Base-Base interactions energy: -1627.502 where: short stacking energy: -708.388 Base-Backbone interact. energy: 0.527 local terms energy: -680.551770 where: bonds (distance) C4'-P energy: -109.237 bonds (distance) P-C4' energy: -129.742 flat angles C4'-P-C4' energy: -158.252 flat angles P-C4'-P energy: -86.135 tors. eta vs tors. theta energy: -197.185 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2235.757273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.757273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.977855 (E_RNA) where: Base-Base interactions energy: -1563.739 where: short stacking energy: -632.146 Base-Backbone interact. energy: -1.832 local terms energy: -673.406542 where: bonds (distance) C4'-P energy: -116.062 bonds (distance) P-C4' energy: -141.111 flat angles C4'-P-C4' energy: -133.185 flat angles P-C4'-P energy: -103.430 tors. eta vs tors. theta energy: -179.619 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2110.781826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.781826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.699217 (E_RNA) where: Base-Base interactions energy: -1447.981 where: short stacking energy: -575.372 Base-Backbone interact. energy: -3.719 local terms energy: -666.999423 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -153.882 flat angles C4'-P-C4' energy: -145.075 flat angles P-C4'-P energy: -107.376 tors. eta vs tors. theta energy: -153.224 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2027.088919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.088919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.634828 (E_RNA) where: Base-Base interactions energy: -1398.928 where: short stacking energy: -565.141 Base-Backbone interact. energy: -3.600 local terms energy: -630.106360 where: bonds (distance) C4'-P energy: -119.906 bonds (distance) P-C4' energy: -125.563 flat angles C4'-P-C4' energy: -126.517 flat angles P-C4'-P energy: -99.842 tors. eta vs tors. theta energy: -158.279 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1908.431579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.393304 (E_RNA) where: Base-Base interactions energy: -1341.979 where: short stacking energy: -529.312 Base-Backbone interact. energy: 4.312 local terms energy: -577.725706 where: bonds (distance) C4'-P energy: -124.946 bonds (distance) P-C4' energy: -114.538 flat angles C4'-P-C4' energy: -120.572 flat angles P-C4'-P energy: -95.225 tors. eta vs tors. theta energy: -122.445 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2782.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.460368 (E_RNA) where: Base-Base interactions energy: -1906.137 where: short stacking energy: -825.216 Base-Backbone interact. energy: 1.080 local terms energy: -881.402982 where: bonds (distance) C4'-P energy: -158.124 bonds (distance) P-C4' energy: -162.829 flat angles C4'-P-C4' energy: -185.020 flat angles P-C4'-P energy: -118.730 tors. eta vs tors. theta energy: -256.699 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2714.332629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.332629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.636751 (E_RNA) where: Base-Base interactions energy: -1888.914 where: short stacking energy: -821.065 Base-Backbone interact. energy: -1.440 local terms energy: -829.282583 where: bonds (distance) C4'-P energy: -134.901 bonds (distance) P-C4' energy: -146.078 flat angles C4'-P-C4' energy: -177.429 flat angles P-C4'-P energy: -122.135 tors. eta vs tors. theta energy: -248.741 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2528.678309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.678309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.650381 (E_RNA) where: Base-Base interactions energy: -1766.358 where: short stacking energy: -757.137 Base-Backbone interact. energy: -1.599 local terms energy: -763.693351 where: bonds (distance) C4'-P energy: -124.704 bonds (distance) P-C4' energy: -145.219 flat angles C4'-P-C4' energy: -157.088 flat angles P-C4'-P energy: -98.110 tors. eta vs tors. theta energy: -238.572 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2487.421923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.421923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.290967 (E_RNA) where: Base-Base interactions energy: -1709.646 where: short stacking energy: -737.450 Base-Backbone interact. energy: -3.825 local terms energy: -777.819931 where: bonds (distance) C4'-P energy: -159.240 bonds (distance) P-C4' energy: -136.578 flat angles C4'-P-C4' energy: -174.860 flat angles P-C4'-P energy: -97.944 tors. eta vs tors. theta energy: -209.198 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2411.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.492597 (E_RNA) where: Base-Base interactions energy: -1670.088 where: short stacking energy: -734.119 Base-Backbone interact. energy: -2.971 local terms energy: -740.433925 where: bonds (distance) C4'-P energy: -128.792 bonds (distance) P-C4' energy: -121.050 flat angles C4'-P-C4' energy: -168.345 flat angles P-C4'-P energy: -107.660 tors. eta vs tors. theta energy: -214.587 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2279.056219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.056219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.829393 (E_RNA) where: Base-Base interactions energy: -1578.391 where: short stacking energy: -647.281 Base-Backbone interact. energy: -1.916 local terms energy: -701.522705 where: bonds (distance) C4'-P energy: -135.411 bonds (distance) P-C4' energy: -145.613 flat angles C4'-P-C4' energy: -145.744 flat angles P-C4'-P energy: -87.364 tors. eta vs tors. theta energy: -187.390 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2269.604881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.604881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.829653 (E_RNA) where: Base-Base interactions energy: -1572.358 where: short stacking energy: -660.997 Base-Backbone interact. energy: -1.402 local terms energy: -699.070391 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -136.426 flat angles C4'-P-C4' energy: -149.947 flat angles P-C4'-P energy: -95.431 tors. eta vs tors. theta energy: -195.579 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2096.375816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.375816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.158911 (E_RNA) where: Base-Base interactions energy: -1498.687 where: short stacking energy: -609.969 Base-Backbone interact. energy: -0.631 local terms energy: -601.840813 where: bonds (distance) C4'-P energy: -118.193 bonds (distance) P-C4' energy: -113.860 flat angles C4'-P-C4' energy: -131.148 flat angles P-C4'-P energy: -82.893 tors. eta vs tors. theta energy: -155.747 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: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2033.849076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.849076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.329716 (E_RNA) where: Base-Base interactions energy: -1424.612 where: short stacking energy: -564.511 Base-Backbone interact. energy: -3.088 local terms energy: -612.629227 where: bonds (distance) C4'-P energy: -132.750 bonds (distance) P-C4' energy: -121.052 flat angles C4'-P-C4' energy: -124.258 flat angles P-C4'-P energy: -84.612 tors. eta vs tors. theta energy: -149.956 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1908.115521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.115521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.664892 (E_RNA) where: Base-Base interactions energy: -1347.076 where: short stacking energy: -540.210 Base-Backbone interact. energy: 1.251 local terms energy: -574.840599 where: bonds (distance) C4'-P energy: -109.432 bonds (distance) P-C4' energy: -129.123 flat angles C4'-P-C4' energy: -122.654 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -128.374 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2764.541401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.541401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.343064 (E_RNA) where: Base-Base interactions energy: -1906.299 where: short stacking energy: -827.219 Base-Backbone interact. energy: -2.505 local terms energy: -858.538933 where: bonds (distance) C4'-P energy: -147.431 bonds (distance) P-C4' energy: -153.143 flat angles C4'-P-C4' energy: -187.772 flat angles P-C4'-P energy: -121.125 tors. eta vs tors. theta energy: -249.067 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2711.774520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.774520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.279771 (E_RNA) where: Base-Base interactions energy: -1882.724 where: short stacking energy: -815.622 Base-Backbone interact. energy: -2.521 local terms energy: -834.034529 where: bonds (distance) C4'-P energy: -134.741 bonds (distance) P-C4' energy: -144.819 flat angles C4'-P-C4' energy: -182.366 flat angles P-C4'-P energy: -116.388 tors. eta vs tors. theta energy: -255.721 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2556.947611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.424649 (E_RNA) where: Base-Base interactions energy: -1782.719 where: short stacking energy: -778.239 Base-Backbone interact. energy: -4.543 local terms energy: -772.163032 where: bonds (distance) C4'-P energy: -136.479 bonds (distance) P-C4' energy: -139.607 flat angles C4'-P-C4' energy: -161.364 flat angles P-C4'-P energy: -106.845 tors. eta vs tors. theta energy: -227.868 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2462.938497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.938497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.248609 (E_RNA) where: Base-Base interactions energy: -1728.228 where: short stacking energy: -718.584 Base-Backbone interact. energy: -2.403 local terms energy: -735.618310 where: bonds (distance) C4'-P energy: -140.908 bonds (distance) P-C4' energy: -123.035 flat angles C4'-P-C4' energy: -149.781 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -215.892 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2368.111227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.111227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.625105 (E_RNA) where: Base-Base interactions energy: -1626.820 where: short stacking energy: -710.508 Base-Backbone interact. energy: -2.773 local terms energy: -742.033057 where: bonds (distance) C4'-P energy: -138.464 bonds (distance) P-C4' energy: -129.121 flat angles C4'-P-C4' energy: -151.387 flat angles P-C4'-P energy: -104.709 tors. eta vs tors. theta energy: -218.352 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2239.288206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.288206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.993538 (E_RNA) where: Base-Base interactions energy: -1553.205 where: short stacking energy: -657.369 Base-Backbone interact. energy: -1.052 local terms energy: -689.736149 where: bonds (distance) C4'-P energy: -122.815 bonds (distance) P-C4' energy: -136.509 flat angles C4'-P-C4' energy: -151.315 flat angles P-C4'-P energy: -97.756 tors. eta vs tors. theta energy: -181.342 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2204.065388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.065388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.924210 (E_RNA) where: Base-Base interactions energy: -1555.930 where: short stacking energy: -632.807 Base-Backbone interact. energy: -5.289 local terms energy: -645.704882 where: bonds (distance) C4'-P energy: -110.810 bonds (distance) P-C4' energy: -138.278 flat angles C4'-P-C4' energy: -141.153 flat angles P-C4'-P energy: -84.060 tors. eta vs tors. theta energy: -171.403 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2118.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.572794 (E_RNA) where: Base-Base interactions energy: -1515.856 where: short stacking energy: -616.048 Base-Backbone interact. energy: -1.544 local terms energy: -611.172725 where: bonds (distance) C4'-P energy: -124.929 bonds (distance) P-C4' energy: -109.150 flat angles C4'-P-C4' energy: -121.515 flat angles P-C4'-P energy: -87.662 tors. eta vs tors. theta energy: -167.916 Dist. restrs. and SS energy: 10.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1973.989290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.989290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.525931 (E_RNA) where: Base-Base interactions energy: -1387.427 where: short stacking energy: -546.207 Base-Backbone interact. energy: 3.910 local terms energy: -599.009374 where: bonds (distance) C4'-P energy: -105.567 bonds (distance) P-C4' energy: -126.956 flat angles C4'-P-C4' energy: -123.277 flat angles P-C4'-P energy: -89.882 tors. eta vs tors. theta energy: -153.328 Dist. restrs. and SS energy: 8.537 (S_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: 194 Temperature: 1.350000 Total energy: -1902.233164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.233164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.421754 (E_RNA) where: Base-Base interactions energy: -1328.366 where: short stacking energy: -521.517 Base-Backbone interact. energy: -3.973 local terms energy: -575.082554 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -129.825 flat angles C4'-P-C4' energy: -126.819 flat angles P-C4'-P energy: -79.916 tors. eta vs tors. theta energy: -143.573 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2723.158421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.158421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.101852 (E_RNA) where: Base-Base interactions energy: -1874.793 where: short stacking energy: -818.065 Base-Backbone interact. energy: -2.935 local terms energy: -851.373981 where: bonds (distance) C4'-P energy: -165.097 bonds (distance) P-C4' energy: -162.488 flat angles C4'-P-C4' energy: -171.690 flat angles P-C4'-P energy: -107.563 tors. eta vs tors. theta energy: -244.537 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2706.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.324297 (E_RNA) where: Base-Base interactions energy: -1868.853 where: short stacking energy: -818.014 Base-Backbone interact. energy: -1.499 local terms energy: -840.972786 where: bonds (distance) C4'-P energy: -150.500 bonds (distance) P-C4' energy: -145.704 flat angles C4'-P-C4' energy: -169.301 flat angles P-C4'-P energy: -126.531 tors. eta vs tors. theta energy: -248.938 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2568.286570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.286570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.236658 (E_RNA) where: Base-Base interactions energy: -1770.697 where: short stacking energy: -742.446 Base-Backbone interact. energy: -3.003 local terms energy: -798.536822 where: bonds (distance) C4'-P energy: -145.482 bonds (distance) P-C4' energy: -151.232 flat angles C4'-P-C4' energy: -167.213 flat angles P-C4'-P energy: -116.300 tors. eta vs tors. theta energy: -218.310 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2465.731836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.731836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.545565 (E_RNA) where: Base-Base interactions energy: -1714.282 where: short stacking energy: -735.038 Base-Backbone interact. energy: -6.072 local terms energy: -748.191655 where: bonds (distance) C4'-P energy: -128.165 bonds (distance) P-C4' energy: -149.381 flat angles C4'-P-C4' energy: -155.726 flat angles P-C4'-P energy: -90.675 tors. eta vs tors. theta energy: -224.244 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2429.806044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.806044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.644634 (E_RNA) where: Base-Base interactions energy: -1681.778 where: short stacking energy: -730.387 Base-Backbone interact. energy: -0.229 local terms energy: -751.637640 where: bonds (distance) C4'-P energy: -132.340 bonds (distance) P-C4' energy: -126.418 flat angles C4'-P-C4' energy: -163.644 flat angles P-C4'-P energy: -113.392 tors. eta vs tors. theta energy: -215.844 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2291.115900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.115900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.335505 (E_RNA) where: Base-Base interactions energy: -1593.177 where: short stacking energy: -658.958 Base-Backbone interact. energy: 1.587 local terms energy: -702.744873 where: bonds (distance) C4'-P energy: -129.519 bonds (distance) P-C4' energy: -139.679 flat angles C4'-P-C4' energy: -151.441 flat angles P-C4'-P energy: -92.846 tors. eta vs tors. theta energy: -189.260 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2240.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.122064 (E_RNA) where: Base-Base interactions energy: -1513.849 where: short stacking energy: -650.256 Base-Backbone interact. energy: 0.826 local terms energy: -730.099044 where: bonds (distance) C4'-P energy: -139.337 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -159.461 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -199.748 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2134.378469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.378469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.517599 (E_RNA) where: Base-Base interactions energy: -1509.702 where: short stacking energy: -611.483 Base-Backbone interact. energy: -0.681 local terms energy: -629.134429 where: bonds (distance) C4'-P energy: -127.315 bonds (distance) P-C4' energy: -111.391 flat angles C4'-P-C4' energy: -139.952 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -176.605 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1994.600858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.600858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.869196 (E_RNA) where: Base-Base interactions energy: -1400.120 where: short stacking energy: -551.077 Base-Backbone interact. energy: 4.340 local terms energy: -604.089574 where: bonds (distance) C4'-P energy: -105.303 bonds (distance) P-C4' energy: -124.360 flat angles C4'-P-C4' energy: -138.543 flat angles P-C4'-P energy: -90.282 tors. eta vs tors. theta energy: -145.601 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1891.720463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.720463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.525419 (E_RNA) where: Base-Base interactions energy: -1352.129 where: short stacking energy: -524.573 Base-Backbone interact. energy: -1.520 local terms energy: -543.876245 where: bonds (distance) C4'-P energy: -119.285 bonds (distance) P-C4' energy: -104.665 flat angles C4'-P-C4' energy: -139.452 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -107.006 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2719.174383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.174383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.670827 (E_RNA) where: Base-Base interactions energy: -1891.511 where: short stacking energy: -810.781 Base-Backbone interact. energy: -4.910 local terms energy: -827.250061 where: bonds (distance) C4'-P energy: -149.210 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -178.964 flat angles P-C4'-P energy: -111.407 tors. eta vs tors. theta energy: -244.188 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2677.223738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.223738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.973714 (E_RNA) where: Base-Base interactions energy: -1849.002 where: short stacking energy: -781.329 Base-Backbone interact. energy: -3.030 local terms energy: -828.941606 where: bonds (distance) C4'-P energy: -154.029 bonds (distance) P-C4' energy: -141.359 flat angles C4'-P-C4' energy: -173.580 flat angles P-C4'-P energy: -123.125 tors. eta vs tors. theta energy: -236.848 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2548.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.111631 (E_RNA) where: Base-Base interactions energy: -1764.263 where: short stacking energy: -739.088 Base-Backbone interact. energy: 2.396 local terms energy: -788.244843 where: bonds (distance) C4'-P energy: -140.978 bonds (distance) P-C4' energy: -146.561 flat angles C4'-P-C4' energy: -167.127 flat angles P-C4'-P energy: -121.089 tors. eta vs tors. theta energy: -212.490 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2443.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.952614 (E_RNA) where: Base-Base interactions energy: -1714.004 where: short stacking energy: -720.026 Base-Backbone interact. energy: -1.047 local terms energy: -735.901621 where: bonds (distance) C4'-P energy: -118.948 bonds (distance) P-C4' energy: -153.053 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -99.271 tors. eta vs tors. theta energy: -211.501 Dist. restrs. and SS energy: 7.813 (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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2420.845314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.845314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.830042 (E_RNA) where: Base-Base interactions energy: -1688.773 where: short stacking energy: -716.675 Base-Backbone interact. energy: -3.531 local terms energy: -730.526167 where: bonds (distance) C4'-P energy: -133.284 bonds (distance) P-C4' energy: -139.286 flat angles C4'-P-C4' energy: -152.468 flat angles P-C4'-P energy: -93.718 tors. eta vs tors. theta energy: -211.770 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: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2310.769328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.769328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.226250 (E_RNA) where: Base-Base interactions energy: -1586.660 where: short stacking energy: -645.772 Base-Backbone interact. energy: -1.282 local terms energy: -727.285007 where: bonds (distance) C4'-P energy: -133.551 bonds (distance) P-C4' energy: -136.083 flat angles C4'-P-C4' energy: -166.096 flat angles P-C4'-P energy: -103.519 tors. eta vs tors. theta energy: -188.036 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2226.795819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.795819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.984122 (E_RNA) where: Base-Base interactions energy: -1536.184 where: short stacking energy: -643.124 Base-Backbone interact. energy: -1.020 local terms energy: -693.779823 where: bonds (distance) C4'-P energy: -131.704 bonds (distance) P-C4' energy: -130.542 flat angles C4'-P-C4' energy: -149.035 flat angles P-C4'-P energy: -99.018 tors. eta vs tors. theta energy: -183.481 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2086.175682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.175682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.740592 (E_RNA) where: Base-Base interactions energy: -1464.896 where: short stacking energy: -595.203 Base-Backbone interact. energy: -0.712 local terms energy: -625.133129 where: bonds (distance) C4'-P energy: -116.768 bonds (distance) P-C4' energy: -128.464 flat angles C4'-P-C4' energy: -150.395 flat angles P-C4'-P energy: -75.645 tors. eta vs tors. theta energy: -153.862 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1986.666425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.666425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.324826 (E_RNA) where: Base-Base interactions energy: -1388.710 where: short stacking energy: -555.699 Base-Backbone interact. energy: 1.826 local terms energy: -605.440201 where: bonds (distance) C4'-P energy: -127.143 bonds (distance) P-C4' energy: -135.762 flat angles C4'-P-C4' energy: -131.422 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -145.635 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1950.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.009893 (E_RNA) where: Base-Base interactions energy: -1349.042 where: short stacking energy: -539.187 Base-Backbone interact. energy: -3.041 local terms energy: -608.926880 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -127.348 flat angles C4'-P-C4' energy: -129.824 flat angles P-C4'-P energy: -87.341 tors. eta vs tors. theta energy: -145.473 Dist. restrs. and SS energy: 10.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2764.238967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.238967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.088827 (E_RNA) where: Base-Base interactions energy: -1911.871 where: short stacking energy: -816.953 Base-Backbone interact. energy: -3.139 local terms energy: -853.079054 where: bonds (distance) C4'-P energy: -154.478 bonds (distance) P-C4' energy: -156.134 flat angles C4'-P-C4' energy: -173.046 flat angles P-C4'-P energy: -123.957 tors. eta vs tors. theta energy: -245.464 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2660.617990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.617990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.488540 (E_RNA) where: Base-Base interactions energy: -1827.780 where: short stacking energy: -767.110 Base-Backbone interact. energy: -4.050 local terms energy: -831.657937 where: bonds (distance) C4'-P energy: -148.125 bonds (distance) P-C4' energy: -159.884 flat angles C4'-P-C4' energy: -173.216 flat angles P-C4'-P energy: -114.071 tors. eta vs tors. theta energy: -236.361 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2577.910890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.910890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.024170 (E_RNA) where: Base-Base interactions energy: -1791.987 where: short stacking energy: -765.491 Base-Backbone interact. energy: -1.085 local terms energy: -787.952698 where: bonds (distance) C4'-P energy: -142.066 bonds (distance) P-C4' energy: -139.233 flat angles C4'-P-C4' energy: -175.128 flat angles P-C4'-P energy: -107.175 tors. eta vs tors. theta energy: -224.350 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2496.672626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.672626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.124072 (E_RNA) where: Base-Base interactions energy: -1714.021 where: short stacking energy: -774.220 Base-Backbone interact. energy: -2.383 local terms energy: -785.720146 where: bonds (distance) C4'-P energy: -156.409 bonds (distance) P-C4' energy: -137.314 flat angles C4'-P-C4' energy: -152.435 flat angles P-C4'-P energy: -116.303 tors. eta vs tors. theta energy: -223.259 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2429.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.529349 (E_RNA) where: Base-Base interactions energy: -1683.168 where: short stacking energy: -708.593 Base-Backbone interact. energy: -3.892 local terms energy: -744.469876 where: bonds (distance) C4'-P energy: -134.838 bonds (distance) P-C4' energy: -136.598 flat angles C4'-P-C4' energy: -165.980 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -207.205 Dist. restrs. and SS energy: 1.769 (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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2351.446553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.645928 (E_RNA) where: Base-Base interactions energy: -1652.286 where: short stacking energy: -719.265 Base-Backbone interact. energy: 1.243 local terms energy: -703.602494 where: bonds (distance) C4'-P energy: -118.371 bonds (distance) P-C4' energy: -123.302 flat angles C4'-P-C4' energy: -154.684 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -209.175 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2264.122429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.122429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.272455 (E_RNA) where: Base-Base interactions energy: -1555.764 where: short stacking energy: -644.091 Base-Backbone interact. energy: -0.232 local terms energy: -713.275883 where: bonds (distance) C4'-P energy: -134.542 bonds (distance) P-C4' energy: -146.697 flat angles C4'-P-C4' energy: -151.607 flat angles P-C4'-P energy: -101.814 tors. eta vs tors. theta energy: -178.615 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2114.878130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.716769 (E_RNA) where: Base-Base interactions energy: -1484.693 where: short stacking energy: -592.312 Base-Backbone interact. energy: -1.484 local terms energy: -633.539326 where: bonds (distance) C4'-P energy: -123.316 bonds (distance) P-C4' energy: -114.474 flat angles C4'-P-C4' energy: -141.668 flat angles P-C4'-P energy: -86.058 tors. eta vs tors. theta energy: -168.023 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1999.703257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.703257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.122227 (E_RNA) where: Base-Base interactions energy: -1359.427 where: short stacking energy: -556.599 Base-Backbone interact. energy: -3.187 local terms energy: -643.508856 where: bonds (distance) C4'-P energy: -120.873 bonds (distance) P-C4' energy: -131.876 flat angles C4'-P-C4' energy: -141.856 flat angles P-C4'-P energy: -78.853 tors. eta vs tors. theta energy: -170.051 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1974.209566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.674930 (E_RNA) where: Base-Base interactions energy: -1358.219 where: short stacking energy: -545.032 Base-Backbone interact. energy: -2.816 local terms energy: -620.639295 where: bonds (distance) C4'-P energy: -123.688 bonds (distance) P-C4' energy: -124.040 flat angles C4'-P-C4' energy: -129.320 flat angles P-C4'-P energy: -92.275 tors. eta vs tors. theta energy: -151.316 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2771.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.128327 (E_RNA) where: Base-Base interactions energy: -1903.507 where: short stacking energy: -828.470 Base-Backbone interact. energy: -5.791 local terms energy: -866.829931 where: bonds (distance) C4'-P energy: -144.226 bonds (distance) P-C4' energy: -157.167 flat angles C4'-P-C4' energy: -185.581 flat angles P-C4'-P energy: -115.017 tors. eta vs tors. theta energy: -264.839 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2669.596609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.596609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.856357 (E_RNA) where: Base-Base interactions energy: -1830.133 where: short stacking energy: -791.909 Base-Backbone interact. energy: -4.323 local terms energy: -840.400530 where: bonds (distance) C4'-P energy: -138.658 bonds (distance) P-C4' energy: -151.247 flat angles C4'-P-C4' energy: -180.041 flat angles P-C4'-P energy: -119.264 tors. eta vs tors. theta energy: -251.191 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2551.658359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.658359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.495885 (E_RNA) where: Base-Base interactions energy: -1745.438 where: short stacking energy: -726.897 Base-Backbone interact. energy: -4.718 local terms energy: -804.340387 where: bonds (distance) C4'-P energy: -154.864 bonds (distance) P-C4' energy: -154.159 flat angles C4'-P-C4' energy: -159.047 flat angles P-C4'-P energy: -116.610 tors. eta vs tors. theta energy: -219.660 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2468.581283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.646106 (E_RNA) where: Base-Base interactions energy: -1711.534 where: short stacking energy: -731.588 Base-Backbone interact. energy: -2.888 local terms energy: -760.224049 where: bonds (distance) C4'-P energy: -149.344 bonds (distance) P-C4' energy: -137.223 flat angles C4'-P-C4' energy: -163.500 flat angles P-C4'-P energy: -98.767 tors. eta vs tors. theta energy: -211.389 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2351.667424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.667424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.650537 (E_RNA) where: Base-Base interactions energy: -1632.497 where: short stacking energy: -713.838 Base-Backbone interact. energy: -1.360 local terms energy: -722.793351 where: bonds (distance) C4'-P energy: -129.709 bonds (distance) P-C4' energy: -131.278 flat angles C4'-P-C4' energy: -159.888 flat angles P-C4'-P energy: -98.459 tors. eta vs tors. theta energy: -203.460 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2321.128225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.128225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.787543 (E_RNA) where: Base-Base interactions energy: -1617.258 where: short stacking energy: -710.482 Base-Backbone interact. energy: -4.102 local terms energy: -703.427809 where: bonds (distance) C4'-P energy: -138.933 bonds (distance) P-C4' energy: -114.363 flat angles C4'-P-C4' energy: -156.018 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -202.129 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2227.482435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.482435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.027496 (E_RNA) where: Base-Base interactions energy: -1540.501 where: short stacking energy: -637.014 Base-Backbone interact. energy: -1.223 local terms energy: -690.303526 where: bonds (distance) C4'-P energy: -129.887 bonds (distance) P-C4' energy: -124.439 flat angles C4'-P-C4' energy: -162.972 flat angles P-C4'-P energy: -89.701 tors. eta vs tors. theta energy: -183.305 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2112.323114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.323114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.450245 (E_RNA) where: Base-Base interactions energy: -1481.842 where: short stacking energy: -593.515 Base-Backbone interact. energy: -0.328 local terms energy: -638.279703 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -121.663 flat angles C4'-P-C4' energy: -160.517 flat angles P-C4'-P energy: -76.234 tors. eta vs tors. theta energy: -160.952 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2065.843194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.843194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.912798 (E_RNA) where: Base-Base interactions energy: -1455.200 where: short stacking energy: -591.783 Base-Backbone interact. energy: -4.069 local terms energy: -611.643758 where: bonds (distance) C4'-P energy: -98.337 bonds (distance) P-C4' energy: -129.711 flat angles C4'-P-C4' energy: -131.246 flat angles P-C4'-P energy: -86.891 tors. eta vs tors. theta energy: -165.460 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1944.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.885170 (E_RNA) where: Base-Base interactions energy: -1354.048 where: short stacking energy: -540.981 Base-Backbone interact. energy: 1.390 local terms energy: -597.226489 where: bonds (distance) C4'-P energy: -94.276 bonds (distance) P-C4' energy: -133.603 flat angles C4'-P-C4' energy: -136.364 flat angles P-C4'-P energy: -93.943 tors. eta vs tors. theta energy: -139.040 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2764.438005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.438005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.153574 (E_RNA) where: Base-Base interactions energy: -1916.992 where: short stacking energy: -832.337 Base-Backbone interact. energy: -6.181 local terms energy: -846.980271 where: bonds (distance) C4'-P energy: -134.371 bonds (distance) P-C4' energy: -168.975 flat angles C4'-P-C4' energy: -176.595 flat angles P-C4'-P energy: -115.112 tors. eta vs tors. theta energy: -251.927 Dist. restrs. and SS energy: 5.716 (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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2680.690730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.690730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.820232 (E_RNA) where: Base-Base interactions energy: -1848.632 where: short stacking energy: -777.702 Base-Backbone interact. energy: -2.826 local terms energy: -834.362824 where: bonds (distance) C4'-P energy: -150.538 bonds (distance) P-C4' energy: -141.677 flat angles C4'-P-C4' energy: -172.193 flat angles P-C4'-P energy: -126.880 tors. eta vs tors. theta energy: -243.075 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2537.586252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.586252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.655489 (E_RNA) where: Base-Base interactions energy: -1722.391 where: short stacking energy: -733.559 Base-Backbone interact. energy: -7.565 local terms energy: -810.700373 where: bonds (distance) C4'-P energy: -145.800 bonds (distance) P-C4' energy: -155.365 flat angles C4'-P-C4' energy: -179.721 flat angles P-C4'-P energy: -107.384 tors. eta vs tors. theta energy: -222.431 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2521.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.140827 (E_RNA) where: Base-Base interactions energy: -1730.294 where: short stacking energy: -739.122 Base-Backbone interact. energy: -5.537 local terms energy: -790.309623 where: bonds (distance) C4'-P energy: -152.078 bonds (distance) P-C4' energy: -153.614 flat angles C4'-P-C4' energy: -164.743 flat angles P-C4'-P energy: -103.983 tors. eta vs tors. theta energy: -215.890 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2339.793692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.793692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.850066 (E_RNA) where: Base-Base interactions energy: -1625.240 where: short stacking energy: -669.938 Base-Backbone interact. energy: -3.140 local terms energy: -713.470158 where: bonds (distance) C4'-P energy: -130.511 bonds (distance) P-C4' energy: -141.627 flat angles C4'-P-C4' energy: -152.005 flat angles P-C4'-P energy: -104.179 tors. eta vs tors. theta energy: -185.147 Dist. restrs. and SS energy: 2.056 (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: 199 Temperature: 1.150000 Total energy: -2283.961036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.961036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.201607 (E_RNA) where: Base-Base interactions energy: -1590.100 where: short stacking energy: -678.857 Base-Backbone interact. energy: 4.783 local terms energy: -704.884290 where: bonds (distance) C4'-P energy: -117.415 bonds (distance) P-C4' energy: -143.664 flat angles C4'-P-C4' energy: -151.535 flat angles P-C4'-P energy: -91.955 tors. eta vs tors. theta energy: -200.316 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2221.142757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.142757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.472079 (E_RNA) where: Base-Base interactions energy: -1550.160 where: short stacking energy: -622.308 Base-Backbone interact. energy: -2.790 local terms energy: -675.522287 where: bonds (distance) C4'-P energy: -130.224 bonds (distance) P-C4' energy: -118.331 flat angles C4'-P-C4' energy: -156.749 flat angles P-C4'-P energy: -99.878 tors. eta vs tors. theta energy: -170.339 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2116.178511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.178511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.279324 (E_RNA) where: Base-Base interactions energy: -1477.753 where: short stacking energy: -624.445 Base-Backbone interact. energy: -0.887 local terms energy: -642.639292 where: bonds (distance) C4'-P energy: -91.622 bonds (distance) P-C4' energy: -123.356 flat angles C4'-P-C4' energy: -147.256 flat angles P-C4'-P energy: -89.292 tors. eta vs tors. theta energy: -191.114 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2035.109680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.109680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.205448 (E_RNA) where: Base-Base interactions energy: -1415.060 where: short stacking energy: -568.843 Base-Backbone interact. energy: -2.537 local terms energy: -627.609145 where: bonds (distance) C4'-P energy: -118.968 bonds (distance) P-C4' energy: -113.053 flat angles C4'-P-C4' energy: -138.260 flat angles P-C4'-P energy: -91.152 tors. eta vs tors. theta energy: -166.176 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1948.636778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.636778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.573274 (E_RNA) where: Base-Base interactions energy: -1372.871 where: short stacking energy: -551.347 Base-Backbone interact. energy: 1.934 local terms energy: -582.636805 where: bonds (distance) C4'-P energy: -106.389 bonds (distance) P-C4' energy: -125.908 flat angles C4'-P-C4' energy: -133.269 flat angles P-C4'-P energy: -79.944 tors. eta vs tors. theta energy: -137.127 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2760.110064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.110064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.458434 (E_RNA) where: Base-Base interactions energy: -1918.261 where: short stacking energy: -823.087 Base-Backbone interact. energy: -3.915 local terms energy: -845.282599 where: bonds (distance) C4'-P energy: -158.211 bonds (distance) P-C4' energy: -149.826 flat angles C4'-P-C4' energy: -171.310 flat angles P-C4'-P energy: -107.951 tors. eta vs tors. theta energy: -257.985 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: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2662.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.037390 (E_RNA) where: Base-Base interactions energy: -1840.826 where: short stacking energy: -799.450 Base-Backbone interact. energy: -3.401 local terms energy: -823.810762 where: bonds (distance) C4'-P energy: -126.673 bonds (distance) P-C4' energy: -162.618 flat angles C4'-P-C4' energy: -176.198 flat angles P-C4'-P energy: -123.771 tors. eta vs tors. theta energy: -234.551 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2552.813880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.813880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.960425 (E_RNA) where: Base-Base interactions energy: -1774.731 where: short stacking energy: -757.671 Base-Backbone interact. energy: -3.360 local terms energy: -776.869755 where: bonds (distance) C4'-P energy: -129.692 bonds (distance) P-C4' energy: -141.038 flat angles C4'-P-C4' energy: -173.255 flat angles P-C4'-P energy: -104.457 tors. eta vs tors. theta energy: -228.427 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2471.637750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.637750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.906420 (E_RNA) where: Base-Base interactions energy: -1708.090 where: short stacking energy: -728.837 Base-Backbone interact. energy: -1.566 local terms energy: -764.249990 where: bonds (distance) C4'-P energy: -134.446 bonds (distance) P-C4' energy: -146.024 flat angles C4'-P-C4' energy: -154.551 flat angles P-C4'-P energy: -111.034 tors. eta vs tors. theta energy: -218.195 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2407.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.909520 (E_RNA) where: Base-Base interactions energy: -1648.300 where: short stacking energy: -703.346 Base-Backbone interact. energy: -1.229 local terms energy: -761.380710 where: bonds (distance) C4'-P energy: -140.686 bonds (distance) P-C4' energy: -149.665 flat angles C4'-P-C4' energy: -167.101 flat angles P-C4'-P energy: -104.194 tors. eta vs tors. theta energy: -199.735 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2286.211879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.316452 (E_RNA) where: Base-Base interactions energy: -1616.940 where: short stacking energy: -701.348 Base-Backbone interact. energy: 0.158 local terms energy: -675.534590 where: bonds (distance) C4'-P energy: -115.039 bonds (distance) P-C4' energy: -112.013 flat angles C4'-P-C4' energy: -147.947 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -216.644 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2237.804669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.804669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.597062 (E_RNA) where: Base-Base interactions energy: -1596.772 where: short stacking energy: -646.234 Base-Backbone interact. energy: -1.104 local terms energy: -642.721074 where: bonds (distance) C4'-P energy: -122.643 bonds (distance) P-C4' energy: -100.831 flat angles C4'-P-C4' energy: -152.057 flat angles P-C4'-P energy: -79.146 tors. eta vs tors. theta energy: -188.043 Dist. restrs. and SS energy: 2.792 (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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2113.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.057978 (E_RNA) where: Base-Base interactions energy: -1486.722 where: short stacking energy: -616.317 Base-Backbone interact. energy: -3.525 local terms energy: -630.810750 where: bonds (distance) C4'-P energy: -110.686 bonds (distance) P-C4' energy: -138.084 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -170.068 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2049.107966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.107966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.379876 (E_RNA) where: Base-Base interactions energy: -1437.044 where: short stacking energy: -604.084 Base-Backbone interact. energy: 2.111 local terms energy: -624.447272 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -107.964 flat angles C4'-P-C4' energy: -147.030 flat angles P-C4'-P energy: -103.868 tors. eta vs tors. theta energy: -155.263 Dist. restrs. and SS energy: 10.272 (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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1875.507276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.507276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.366108 (E_RNA) where: Base-Base interactions energy: -1319.498 where: short stacking energy: -516.733 Base-Backbone interact. energy: -0.003 local terms energy: -561.865132 where: bonds (distance) C4'-P energy: -87.874 bonds (distance) P-C4' energy: -124.505 flat angles C4'-P-C4' energy: -135.166 flat angles P-C4'-P energy: -70.882 tors. eta vs tors. theta energy: -143.438 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2785.829490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.829490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.479571 (E_RNA) where: Base-Base interactions energy: -1916.321 where: short stacking energy: -826.395 Base-Backbone interact. energy: -2.913 local terms energy: -871.245903 where: bonds (distance) C4'-P energy: -160.303 bonds (distance) P-C4' energy: -155.939 flat angles C4'-P-C4' energy: -178.221 flat angles P-C4'-P energy: -115.994 tors. eta vs tors. theta energy: -260.789 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2688.995857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.995857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.315893 (E_RNA) where: Base-Base interactions energy: -1861.728 where: short stacking energy: -805.350 Base-Backbone interact. energy: -4.484 local terms energy: -828.104652 where: bonds (distance) C4'-P energy: -151.942 bonds (distance) P-C4' energy: -143.435 flat angles C4'-P-C4' energy: -178.694 flat angles P-C4'-P energy: -112.893 tors. eta vs tors. theta energy: -241.141 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2588.935672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.935672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.541217 (E_RNA) where: Base-Base interactions energy: -1798.677 where: short stacking energy: -780.196 Base-Backbone interact. energy: -2.361 local terms energy: -791.503049 where: bonds (distance) C4'-P energy: -115.635 bonds (distance) P-C4' energy: -154.074 flat angles C4'-P-C4' energy: -162.979 flat angles P-C4'-P energy: -112.224 tors. eta vs tors. theta energy: -246.590 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2492.058931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.058931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.873664 (E_RNA) where: Base-Base interactions energy: -1750.334 where: short stacking energy: -758.127 Base-Backbone interact. energy: 2.284 local terms energy: -746.823875 where: bonds (distance) C4'-P energy: -129.599 bonds (distance) P-C4' energy: -138.271 flat angles C4'-P-C4' energy: -152.745 flat angles P-C4'-P energy: -96.815 tors. eta vs tors. theta energy: -229.394 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2350.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.549162 (E_RNA) where: Base-Base interactions energy: -1655.941 where: short stacking energy: -691.237 Base-Backbone interact. energy: -2.303 local terms energy: -695.304875 where: bonds (distance) C4'-P energy: -132.121 bonds (distance) P-C4' energy: -134.121 flat angles C4'-P-C4' energy: -151.636 flat angles P-C4'-P energy: -95.562 tors. eta vs tors. theta energy: -181.865 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2319.062260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.062260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.495261 (E_RNA) where: Base-Base interactions energy: -1614.416 where: short stacking energy: -671.938 Base-Backbone interact. energy: -1.869 local terms energy: -706.210825 where: bonds (distance) C4'-P energy: -125.120 bonds (distance) P-C4' energy: -117.196 flat angles C4'-P-C4' energy: -166.421 flat angles P-C4'-P energy: -93.222 tors. eta vs tors. theta energy: -204.252 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2240.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.461648 (E_RNA) where: Base-Base interactions energy: -1564.875 where: short stacking energy: -638.586 Base-Backbone interact. energy: 1.863 local terms energy: -681.450214 where: bonds (distance) C4'-P energy: -125.903 bonds (distance) P-C4' energy: -138.922 flat angles C4'-P-C4' energy: -139.034 flat angles P-C4'-P energy: -89.782 tors. eta vs tors. theta energy: -187.808 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2128.525771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.525771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.654795 (E_RNA) where: Base-Base interactions energy: -1440.004 where: short stacking energy: -595.170 Base-Backbone interact. energy: -4.360 local terms energy: -688.290544 where: bonds (distance) C4'-P energy: -118.636 bonds (distance) P-C4' energy: -134.504 flat angles C4'-P-C4' energy: -150.629 flat angles P-C4'-P energy: -98.207 tors. eta vs tors. theta energy: -186.314 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2001.345583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.345583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.491212 (E_RNA) where: Base-Base interactions energy: -1429.608 where: short stacking energy: -558.367 Base-Backbone interact. energy: 0.027 local terms energy: -578.909947 where: bonds (distance) C4'-P energy: -127.879 bonds (distance) P-C4' energy: -122.841 flat angles C4'-P-C4' energy: -123.200 flat angles P-C4'-P energy: -77.437 tors. eta vs tors. theta energy: -127.553 Dist. restrs. and SS energy: 7.146 (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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1889.614872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.614872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.191303 (E_RNA) where: Base-Base interactions energy: -1313.945 where: short stacking energy: -535.645 Base-Backbone interact. energy: -3.345 local terms energy: -578.901672 where: bonds (distance) C4'-P energy: -104.433 bonds (distance) P-C4' energy: -119.634 flat angles C4'-P-C4' energy: -131.667 flat angles P-C4'-P energy: -89.297 tors. eta vs tors. theta energy: -133.871 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2775.431081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.431081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.059094 (E_RNA) where: Base-Base interactions energy: -1912.271 where: short stacking energy: -827.339 Base-Backbone interact. energy: -1.387 local terms energy: -866.401172 where: bonds (distance) C4'-P energy: -155.075 bonds (distance) P-C4' energy: -164.027 flat angles C4'-P-C4' energy: -168.424 flat angles P-C4'-P energy: -114.373 tors. eta vs tors. theta energy: -264.502 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2655.725722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.725722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.690044 (E_RNA) where: Base-Base interactions energy: -1829.482 where: short stacking energy: -789.787 Base-Backbone interact. energy: -4.986 local terms energy: -824.221879 where: bonds (distance) C4'-P energy: -150.068 bonds (distance) P-C4' energy: -152.650 flat angles C4'-P-C4' energy: -169.257 flat angles P-C4'-P energy: -114.873 tors. eta vs tors. theta energy: -237.374 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2664.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.463356 (E_RNA) where: Base-Base interactions energy: -1830.388 where: short stacking energy: -798.428 Base-Backbone interact. energy: -3.448 local terms energy: -833.627216 where: bonds (distance) C4'-P energy: -150.458 bonds (distance) P-C4' energy: -155.363 flat angles C4'-P-C4' energy: -184.167 flat angles P-C4'-P energy: -102.261 tors. eta vs tors. theta energy: -241.378 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2462.152002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.152002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.211893 (E_RNA) where: Base-Base interactions energy: -1696.462 where: short stacking energy: -726.692 Base-Backbone interact. energy: -2.349 local terms energy: -766.400574 where: bonds (distance) C4'-P energy: -141.038 bonds (distance) P-C4' energy: -141.651 flat angles C4'-P-C4' energy: -166.100 flat angles P-C4'-P energy: -106.592 tors. eta vs tors. theta energy: -211.019 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2369.790443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.790443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.911809 (E_RNA) where: Base-Base interactions energy: -1631.857 where: short stacking energy: -694.445 Base-Backbone interact. energy: -3.151 local terms energy: -741.903626 where: bonds (distance) C4'-P energy: -139.569 bonds (distance) P-C4' energy: -135.442 flat angles C4'-P-C4' energy: -160.964 flat angles P-C4'-P energy: -107.889 tors. eta vs tors. theta energy: -198.040 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2297.276605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.276605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.411871 (E_RNA) where: Base-Base interactions energy: -1612.908 where: short stacking energy: -688.148 Base-Backbone interact. energy: -2.589 local terms energy: -684.914618 where: bonds (distance) C4'-P energy: -126.240 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -149.671 flat angles P-C4'-P energy: -91.799 tors. eta vs tors. theta energy: -194.868 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2249.708405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.708405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.725059 (E_RNA) where: Base-Base interactions energy: -1562.000 where: short stacking energy: -632.738 Base-Backbone interact. energy: -2.559 local terms energy: -689.166110 where: bonds (distance) C4'-P energy: -136.712 bonds (distance) P-C4' energy: -125.667 flat angles C4'-P-C4' energy: -139.349 flat angles P-C4'-P energy: -91.316 tors. eta vs tors. theta energy: -196.123 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2100.980698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.980698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.612055 (E_RNA) where: Base-Base interactions energy: -1453.600 where: short stacking energy: -597.763 Base-Backbone interact. energy: -3.155 local terms energy: -648.857319 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -136.739 flat angles C4'-P-C4' energy: -123.846 flat angles P-C4'-P energy: -98.966 tors. eta vs tors. theta energy: -163.231 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1961.637236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.637236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.423758 (E_RNA) where: Base-Base interactions energy: -1381.509 where: short stacking energy: -539.941 Base-Backbone interact. energy: 0.500 local terms energy: -586.415136 where: bonds (distance) C4'-P energy: -118.226 bonds (distance) P-C4' energy: -122.882 flat angles C4'-P-C4' energy: -141.718 flat angles P-C4'-P energy: -75.328 tors. eta vs tors. theta energy: -128.262 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1917.289412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.289412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.615308 (E_RNA) where: Base-Base interactions energy: -1345.373 where: short stacking energy: -546.915 Base-Backbone interact. energy: -2.115 local terms energy: -577.127784 where: bonds (distance) C4'-P energy: -124.613 bonds (distance) P-C4' energy: -107.704 flat angles C4'-P-C4' energy: -138.181 flat angles P-C4'-P energy: -67.284 tors. eta vs tors. theta energy: -139.345 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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2755.086408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.086408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.428355 (E_RNA) where: Base-Base interactions energy: -1889.578 where: short stacking energy: -843.267 Base-Backbone interact. energy: -2.084 local terms energy: -866.766292 where: bonds (distance) C4'-P energy: -156.526 bonds (distance) P-C4' energy: -160.733 flat angles C4'-P-C4' energy: -178.446 flat angles P-C4'-P energy: -116.731 tors. eta vs tors. theta energy: -254.330 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2663.968583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.968583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.673669 (E_RNA) where: Base-Base interactions energy: -1821.505 where: short stacking energy: -793.879 Base-Backbone interact. energy: -4.209 local terms energy: -840.960232 where: bonds (distance) C4'-P energy: -140.260 bonds (distance) P-C4' energy: -158.417 flat angles C4'-P-C4' energy: -178.379 flat angles P-C4'-P energy: -125.758 tors. eta vs tors. theta energy: -238.146 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2595.183762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.183762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.375634 (E_RNA) where: Base-Base interactions energy: -1782.433 where: short stacking energy: -738.776 Base-Backbone interact. energy: -3.345 local terms energy: -812.597652 where: bonds (distance) C4'-P energy: -140.749 bonds (distance) P-C4' energy: -150.798 flat angles C4'-P-C4' energy: -170.782 flat angles P-C4'-P energy: -115.274 tors. eta vs tors. theta energy: -234.994 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2488.880690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.880690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.815308 (E_RNA) where: Base-Base interactions energy: -1731.061 where: short stacking energy: -726.887 Base-Backbone interact. energy: 1.109 local terms energy: -760.863654 where: bonds (distance) C4'-P energy: -142.313 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -166.326 flat angles P-C4'-P energy: -108.554 tors. eta vs tors. theta energy: -205.744 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2355.809214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.809214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.445468 (E_RNA) where: Base-Base interactions energy: -1620.326 where: short stacking energy: -673.965 Base-Backbone interact. energy: -2.234 local terms energy: -739.885395 where: bonds (distance) C4'-P energy: -134.964 bonds (distance) P-C4' energy: -146.700 flat angles C4'-P-C4' energy: -158.836 flat angles P-C4'-P energy: -101.029 tors. eta vs tors. theta energy: -198.357 Dist. restrs. and SS energy: 6.636 (S_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: 203 Temperature: 1.150000 Total energy: -2313.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.297271 (E_RNA) where: Base-Base interactions energy: -1592.013 where: short stacking energy: -662.441 Base-Backbone interact. energy: -1.030 local terms energy: -723.254943 where: bonds (distance) C4'-P energy: -141.004 bonds (distance) P-C4' energy: -130.945 flat angles C4'-P-C4' energy: -159.794 flat angles P-C4'-P energy: -96.716 tors. eta vs tors. theta energy: -194.796 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2189.282444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.282444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.741808 (E_RNA) where: Base-Base interactions energy: -1525.420 where: short stacking energy: -622.691 Base-Backbone interact. energy: 2.062 local terms energy: -669.383289 where: bonds (distance) C4'-P energy: -111.843 bonds (distance) P-C4' energy: -132.246 flat angles C4'-P-C4' energy: -142.433 flat angles P-C4'-P energy: -95.178 tors. eta vs tors. theta energy: -187.682 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2118.181319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.181319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.791176 (E_RNA) where: Base-Base interactions energy: -1457.247 where: short stacking energy: -620.459 Base-Backbone interact. energy: -2.699 local terms energy: -661.844823 where: bonds (distance) C4'-P energy: -122.870 bonds (distance) P-C4' energy: -134.598 flat angles C4'-P-C4' energy: -137.347 flat angles P-C4'-P energy: -93.723 tors. eta vs tors. theta energy: -173.307 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1968.180756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.180756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.990737 (E_RNA) where: Base-Base interactions energy: -1393.658 where: short stacking energy: -546.852 Base-Backbone interact. energy: -0.955 local terms energy: -578.377253 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -135.537 flat angles C4'-P-C4' energy: -131.909 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -146.628 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: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1934.687824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.687824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.925257 (E_RNA) where: Base-Base interactions energy: -1371.837 where: short stacking energy: -556.672 Base-Backbone interact. energy: 0.045 local terms energy: -577.133348 where: bonds (distance) C4'-P energy: -129.407 bonds (distance) P-C4' energy: -119.171 flat angles C4'-P-C4' energy: -113.991 flat angles P-C4'-P energy: -63.156 tors. eta vs tors. theta energy: -151.408 Dist. restrs. and SS energy: 14.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2781.260767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.260767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.312782 (E_RNA) where: Base-Base interactions energy: -1896.173 where: short stacking energy: -831.265 Base-Backbone interact. energy: -1.494 local terms energy: -887.646459 where: bonds (distance) C4'-P energy: -151.766 bonds (distance) P-C4' energy: -155.180 flat angles C4'-P-C4' energy: -188.874 flat angles P-C4'-P energy: -127.330 tors. eta vs tors. theta energy: -264.497 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2682.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.775762 (E_RNA) where: Base-Base interactions energy: -1845.870 where: short stacking energy: -805.549 Base-Backbone interact. energy: -1.068 local terms energy: -840.837860 where: bonds (distance) C4'-P energy: -148.335 bonds (distance) P-C4' energy: -157.776 flat angles C4'-P-C4' energy: -170.480 flat angles P-C4'-P energy: -122.253 tors. eta vs tors. theta energy: -241.994 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2589.218160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.218160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.926394 (E_RNA) where: Base-Base interactions energy: -1799.171 where: short stacking energy: -775.676 Base-Backbone interact. energy: 1.974 local terms energy: -794.729996 where: bonds (distance) C4'-P energy: -142.089 bonds (distance) P-C4' energy: -152.093 flat angles C4'-P-C4' energy: -163.764 flat angles P-C4'-P energy: -106.997 tors. eta vs tors. theta energy: -229.787 Dist. restrs. and SS energy: 2.708 (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: 204 Temperature: 1.050000 Total energy: -2464.176672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.176672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.231651 (E_RNA) where: Base-Base interactions energy: -1716.919 where: short stacking energy: -728.147 Base-Backbone interact. energy: -1.121 local terms energy: -749.192596 where: bonds (distance) C4'-P energy: -144.324 bonds (distance) P-C4' energy: -136.981 flat angles C4'-P-C4' energy: -169.660 flat angles P-C4'-P energy: -108.539 tors. eta vs tors. theta energy: -189.689 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2413.425830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.425830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.886139 (E_RNA) where: Base-Base interactions energy: -1688.817 where: short stacking energy: -715.581 Base-Backbone interact. energy: 4.898 local terms energy: -731.966934 where: bonds (distance) C4'-P energy: -121.735 bonds (distance) P-C4' energy: -146.792 flat angles C4'-P-C4' energy: -168.755 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -203.884 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2293.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.553409 (E_RNA) where: Base-Base interactions energy: -1607.220 where: short stacking energy: -680.796 Base-Backbone interact. energy: -2.804 local terms energy: -691.529995 where: bonds (distance) C4'-P energy: -131.145 bonds (distance) P-C4' energy: -126.174 flat angles C4'-P-C4' energy: -150.211 flat angles P-C4'-P energy: -87.435 tors. eta vs tors. theta energy: -196.565 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2215.373423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.373423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.914256 (E_RNA) where: Base-Base interactions energy: -1538.444 where: short stacking energy: -621.813 Base-Backbone interact. energy: -2.890 local terms energy: -680.580553 where: bonds (distance) C4'-P energy: -138.896 bonds (distance) P-C4' energy: -128.399 flat angles C4'-P-C4' energy: -141.226 flat angles P-C4'-P energy: -94.637 tors. eta vs tors. theta energy: -177.423 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2090.791910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.791910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.197620 (E_RNA) where: Base-Base interactions energy: -1459.163 where: short stacking energy: -590.245 Base-Backbone interact. energy: 1.991 local terms energy: -638.026370 where: bonds (distance) C4'-P energy: -125.465 bonds (distance) P-C4' energy: -120.035 flat angles C4'-P-C4' energy: -137.989 flat angles P-C4'-P energy: -91.033 tors. eta vs tors. theta energy: -163.505 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1995.258017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.258017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.146451 (E_RNA) where: Base-Base interactions energy: -1402.831 where: short stacking energy: -547.307 Base-Backbone interact. energy: -2.418 local terms energy: -598.897434 where: bonds (distance) C4'-P energy: -136.075 bonds (distance) P-C4' energy: -119.558 flat angles C4'-P-C4' energy: -142.603 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -139.128 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1872.764875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.764875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.192682 (E_RNA) where: Base-Base interactions energy: -1302.241 where: short stacking energy: -497.671 Base-Backbone interact. energy: -1.374 local terms energy: -578.577415 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -120.515 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -134.498 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2759.559902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.559902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.942193 (E_RNA) where: Base-Base interactions energy: -1901.283 where: short stacking energy: -834.821 Base-Backbone interact. energy: -1.247 local terms energy: -862.412431 where: bonds (distance) C4'-P energy: -149.827 bonds (distance) P-C4' energy: -154.976 flat angles C4'-P-C4' energy: -182.058 flat angles P-C4'-P energy: -113.284 tors. eta vs tors. theta energy: -262.268 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2708.575083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.581575 (E_RNA) where: Base-Base interactions energy: -1856.539 where: short stacking energy: -816.887 Base-Backbone interact. energy: -3.732 local terms energy: -851.310474 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -162.151 flat angles C4'-P-C4' energy: -180.111 flat angles P-C4'-P energy: -124.855 tors. eta vs tors. theta energy: -251.874 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2562.798618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.798618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.186717 (E_RNA) where: Base-Base interactions energy: -1792.947 where: short stacking energy: -758.710 Base-Backbone interact. energy: -3.837 local terms energy: -768.402306 where: bonds (distance) C4'-P energy: -146.353 bonds (distance) P-C4' energy: -121.312 flat angles C4'-P-C4' energy: -161.687 flat angles P-C4'-P energy: -113.081 tors. eta vs tors. theta energy: -225.968 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2431.144695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.144695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.279739 (E_RNA) where: Base-Base interactions energy: -1686.661 where: short stacking energy: -683.400 Base-Backbone interact. energy: -1.579 local terms energy: -745.039489 where: bonds (distance) C4'-P energy: -131.631 bonds (distance) P-C4' energy: -142.462 flat angles C4'-P-C4' energy: -160.163 flat angles P-C4'-P energy: -114.328 tors. eta vs tors. theta energy: -196.455 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2403.850414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.850414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.829007 (E_RNA) where: Base-Base interactions energy: -1658.221 where: short stacking energy: -697.649 Base-Backbone interact. energy: 6.515 local terms energy: -757.122649 where: bonds (distance) C4'-P energy: -134.922 bonds (distance) P-C4' energy: -128.695 flat angles C4'-P-C4' energy: -176.590 flat angles P-C4'-P energy: -104.159 tors. eta vs tors. theta energy: -212.757 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2276.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.694574 (E_RNA) where: Base-Base interactions energy: -1582.622 where: short stacking energy: -665.409 Base-Backbone interact. energy: -3.147 local terms energy: -693.925623 where: bonds (distance) C4'-P energy: -121.814 bonds (distance) P-C4' energy: -143.756 flat angles C4'-P-C4' energy: -152.761 flat angles P-C4'-P energy: -88.287 tors. eta vs tors. theta energy: -187.308 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2220.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.336748 (E_RNA) where: Base-Base interactions energy: -1544.668 where: short stacking energy: -632.023 Base-Backbone interact. energy: 2.145 local terms energy: -681.813119 where: bonds (distance) C4'-P energy: -126.454 bonds (distance) P-C4' energy: -128.194 flat angles C4'-P-C4' energy: -161.413 flat angles P-C4'-P energy: -91.703 tors. eta vs tors. theta energy: -174.050 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2082.711333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.711333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.662996 (E_RNA) where: Base-Base interactions energy: -1449.800 where: short stacking energy: -579.973 Base-Backbone interact. energy: -3.772 local terms energy: -633.091019 where: bonds (distance) C4'-P energy: -122.883 bonds (distance) P-C4' energy: -137.883 flat angles C4'-P-C4' energy: -128.939 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -157.454 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2041.869530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.869530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.721319 (E_RNA) where: Base-Base interactions energy: -1452.279 where: short stacking energy: -614.503 Base-Backbone interact. energy: 1.128 local terms energy: -594.570354 where: bonds (distance) C4'-P energy: -113.503 bonds (distance) P-C4' energy: -104.656 flat angles C4'-P-C4' energy: -138.362 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -158.639 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: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1914.172496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.172496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.263668 (E_RNA) where: Base-Base interactions energy: -1350.490 where: short stacking energy: -569.894 Base-Backbone interact. energy: 6.404 local terms energy: -584.178104 where: bonds (distance) C4'-P energy: -94.840 bonds (distance) P-C4' energy: -111.533 flat angles C4'-P-C4' energy: -131.253 flat angles P-C4'-P energy: -98.877 tors. eta vs tors. theta energy: -147.675 Dist. restrs. and SS energy: 14.091 (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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2734.892679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.892679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.141992 (E_RNA) where: Base-Base interactions energy: -1913.183 where: short stacking energy: -818.336 Base-Backbone interact. energy: -3.312 local terms energy: -822.646729 where: bonds (distance) C4'-P energy: -150.883 bonds (distance) P-C4' energy: -144.261 flat angles C4'-P-C4' energy: -164.973 flat angles P-C4'-P energy: -119.017 tors. eta vs tors. theta energy: -243.513 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2682.837495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.837495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.237931 (E_RNA) where: Base-Base interactions energy: -1856.593 where: short stacking energy: -811.366 Base-Backbone interact. energy: -0.427 local terms energy: -829.218078 where: bonds (distance) C4'-P energy: -152.206 bonds (distance) P-C4' energy: -139.676 flat angles C4'-P-C4' energy: -175.267 flat angles P-C4'-P energy: -112.572 tors. eta vs tors. theta energy: -249.496 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2583.692320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.692320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.069813 (E_RNA) where: Base-Base interactions energy: -1810.625 where: short stacking energy: -774.134 Base-Backbone interact. energy: -4.516 local terms energy: -772.928532 where: bonds (distance) C4'-P energy: -144.604 bonds (distance) P-C4' energy: -120.999 flat angles C4'-P-C4' energy: -175.293 flat angles P-C4'-P energy: -105.610 tors. eta vs tors. theta energy: -226.422 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2452.480384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.480384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.382752 (E_RNA) where: Base-Base interactions energy: -1692.881 where: short stacking energy: -688.760 Base-Backbone interact. energy: -3.685 local terms energy: -758.816921 where: bonds (distance) C4'-P energy: -158.979 bonds (distance) P-C4' energy: -134.495 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -98.042 tors. eta vs tors. theta energy: -210.463 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2420.959479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.959479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.964636 (E_RNA) where: Base-Base interactions energy: -1689.443 where: short stacking energy: -708.642 Base-Backbone interact. energy: -1.753 local terms energy: -737.768859 where: bonds (distance) C4'-P energy: -137.132 bonds (distance) P-C4' energy: -136.501 flat angles C4'-P-C4' energy: -169.252 flat angles P-C4'-P energy: -92.910 tors. eta vs tors. theta energy: -201.974 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2276.751222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.751222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.429590 (E_RNA) where: Base-Base interactions energy: -1569.412 where: short stacking energy: -643.685 Base-Backbone interact. energy: 2.571 local terms energy: -714.588577 where: bonds (distance) C4'-P energy: -126.041 bonds (distance) P-C4' energy: -140.773 flat angles C4'-P-C4' energy: -154.354 flat angles P-C4'-P energy: -107.895 tors. eta vs tors. theta energy: -185.526 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2227.921774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.921774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.143675 (E_RNA) where: Base-Base interactions energy: -1576.530 where: short stacking energy: -643.641 Base-Backbone interact. energy: 1.008 local terms energy: -656.622356 where: bonds (distance) C4'-P energy: -106.900 bonds (distance) P-C4' energy: -126.301 flat angles C4'-P-C4' energy: -154.477 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -180.951 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2127.857595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.857595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.526007 (E_RNA) where: Base-Base interactions energy: -1441.100 where: short stacking energy: -578.278 Base-Backbone interact. energy: -1.882 local terms energy: -689.544202 where: bonds (distance) C4'-P energy: -144.711 bonds (distance) P-C4' energy: -132.783 flat angles C4'-P-C4' energy: -142.967 flat angles P-C4'-P energy: -97.024 tors. eta vs tors. theta energy: -172.059 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2078.468402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.468402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.453066 (E_RNA) where: Base-Base interactions energy: -1473.487 where: short stacking energy: -591.424 Base-Backbone interact. energy: -2.060 local terms energy: -607.905937 where: bonds (distance) C4'-P energy: -109.182 bonds (distance) P-C4' energy: -126.287 flat angles C4'-P-C4' energy: -129.834 flat angles P-C4'-P energy: -74.953 tors. eta vs tors. theta energy: -167.650 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1877.623280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.623280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.395797 (E_RNA) where: Base-Base interactions energy: -1337.159 where: short stacking energy: -530.955 Base-Backbone interact. energy: -2.288 local terms energy: -542.948015 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -120.233 flat angles C4'-P-C4' energy: -124.028 flat angles P-C4'-P energy: -79.507 tors. eta vs tors. theta energy: -131.376 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2748.537133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.537133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.240085 (E_RNA) where: Base-Base interactions energy: -1890.960 where: short stacking energy: -813.197 Base-Backbone interact. energy: -4.425 local terms energy: -860.855091 where: bonds (distance) C4'-P energy: -158.161 bonds (distance) P-C4' energy: -153.452 flat angles C4'-P-C4' energy: -180.707 flat angles P-C4'-P energy: -114.362 tors. eta vs tors. theta energy: -254.173 Dist. restrs. and SS energy: 7.703 (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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2671.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.077358 (E_RNA) where: Base-Base interactions energy: -1851.404 where: short stacking energy: -816.153 Base-Backbone interact. energy: -3.469 local terms energy: -821.204642 where: bonds (distance) C4'-P energy: -149.839 bonds (distance) P-C4' energy: -147.851 flat angles C4'-P-C4' energy: -182.729 flat angles P-C4'-P energy: -110.607 tors. eta vs tors. theta energy: -230.179 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2620.416926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.416926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.521134 (E_RNA) where: Base-Base interactions energy: -1813.564 where: short stacking energy: -783.677 Base-Backbone interact. energy: -1.644 local terms energy: -807.312972 where: bonds (distance) C4'-P energy: -128.285 bonds (distance) P-C4' energy: -141.508 flat angles C4'-P-C4' energy: -169.995 flat angles P-C4'-P energy: -121.250 tors. eta vs tors. theta energy: -246.275 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2453.602140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.602140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.537162 (E_RNA) where: Base-Base interactions energy: -1721.048 where: short stacking energy: -712.352 Base-Backbone interact. energy: -4.338 local terms energy: -731.151578 where: bonds (distance) C4'-P energy: -139.268 bonds (distance) P-C4' energy: -143.046 flat angles C4'-P-C4' energy: -145.910 flat angles P-C4'-P energy: -95.506 tors. eta vs tors. theta energy: -207.422 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2454.951918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.951918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.056811 (E_RNA) where: Base-Base interactions energy: -1707.180 where: short stacking energy: -713.248 Base-Backbone interact. energy: -4.646 local terms energy: -748.230435 where: bonds (distance) C4'-P energy: -108.801 bonds (distance) P-C4' energy: -143.613 flat angles C4'-P-C4' energy: -160.390 flat angles P-C4'-P energy: -108.153 tors. eta vs tors. theta energy: -227.273 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2272.447680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.447680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.640754 (E_RNA) where: Base-Base interactions energy: -1575.506 where: short stacking energy: -658.074 Base-Backbone interact. energy: -1.404 local terms energy: -700.730793 where: bonds (distance) C4'-P energy: -129.328 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -151.632 flat angles P-C4'-P energy: -107.361 tors. eta vs tors. theta energy: -182.634 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2200.919514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.919514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.776817 (E_RNA) where: Base-Base interactions energy: -1524.387 where: short stacking energy: -642.926 Base-Backbone interact. energy: 0.025 local terms energy: -682.414818 where: bonds (distance) C4'-P energy: -126.356 bonds (distance) P-C4' energy: -124.143 flat angles C4'-P-C4' energy: -152.320 flat angles P-C4'-P energy: -95.766 tors. eta vs tors. theta energy: -183.830 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2125.380430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.380430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.691902 (E_RNA) where: Base-Base interactions energy: -1446.445 where: short stacking energy: -590.905 Base-Backbone interact. energy: -0.168 local terms energy: -689.078508 where: bonds (distance) C4'-P energy: -128.325 bonds (distance) P-C4' energy: -149.037 flat angles C4'-P-C4' energy: -145.962 flat angles P-C4'-P energy: -89.616 tors. eta vs tors. theta energy: -176.138 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2006.612729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.612729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.107105 (E_RNA) where: Base-Base interactions energy: -1379.186 where: short stacking energy: -534.109 Base-Backbone interact. energy: -1.670 local terms energy: -633.251347 where: bonds (distance) C4'-P energy: -116.262 bonds (distance) P-C4' energy: -149.039 flat angles C4'-P-C4' energy: -137.185 flat angles P-C4'-P energy: -94.518 tors. eta vs tors. theta energy: -136.247 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1901.107444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.107444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.851215 (E_RNA) where: Base-Base interactions energy: -1339.909 where: short stacking energy: -533.577 Base-Backbone interact. energy: -2.523 local terms energy: -567.419271 where: bonds (distance) C4'-P energy: -121.434 bonds (distance) P-C4' energy: -107.568 flat angles C4'-P-C4' energy: -129.190 flat angles P-C4'-P energy: -92.496 tors. eta vs tors. theta energy: -116.731 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: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2747.494796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.494796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.980869 (E_RNA) where: Base-Base interactions energy: -1886.001 where: short stacking energy: -820.593 Base-Backbone interact. energy: -5.492 local terms energy: -864.488197 where: bonds (distance) C4'-P energy: -134.377 bonds (distance) P-C4' energy: -156.662 flat angles C4'-P-C4' energy: -185.143 flat angles P-C4'-P energy: -133.811 tors. eta vs tors. theta energy: -254.494 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2689.286217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.286217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.383614 (E_RNA) where: Base-Base interactions energy: -1872.360 where: short stacking energy: -820.134 Base-Backbone interact. energy: -3.792 local terms energy: -819.231806 where: bonds (distance) C4'-P energy: -139.796 bonds (distance) P-C4' energy: -156.175 flat angles C4'-P-C4' energy: -174.808 flat angles P-C4'-P energy: -102.980 tors. eta vs tors. theta energy: -245.472 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2528.219466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.219466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.831739 (E_RNA) where: Base-Base interactions energy: -1771.266 where: short stacking energy: -739.003 Base-Backbone interact. energy: -2.053 local terms energy: -757.512647 where: bonds (distance) C4'-P energy: -127.844 bonds (distance) P-C4' energy: -146.149 flat angles C4'-P-C4' energy: -166.521 flat angles P-C4'-P energy: -110.588 tors. eta vs tors. theta energy: -206.411 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2495.030844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.030844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.285580 (E_RNA) where: Base-Base interactions energy: -1735.276 where: short stacking energy: -731.911 Base-Backbone interact. energy: -2.100 local terms energy: -762.910031 where: bonds (distance) C4'-P energy: -121.105 bonds (distance) P-C4' energy: -146.775 flat angles C4'-P-C4' energy: -164.849 flat angles P-C4'-P energy: -113.684 tors. eta vs tors. theta energy: -216.496 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2380.881455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.881455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.882882 (E_RNA) where: Base-Base interactions energy: -1644.535 where: short stacking energy: -683.912 Base-Backbone interact. energy: -1.515 local terms energy: -746.832999 where: bonds (distance) C4'-P energy: -132.877 bonds (distance) P-C4' energy: -127.659 flat angles C4'-P-C4' energy: -171.694 flat angles P-C4'-P energy: -100.619 tors. eta vs tors. theta energy: -213.985 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2277.088543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.088543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.767476 (E_RNA) where: Base-Base interactions energy: -1575.649 where: short stacking energy: -649.776 Base-Backbone interact. energy: -1.105 local terms energy: -705.013077 where: bonds (distance) C4'-P energy: -120.517 bonds (distance) P-C4' energy: -142.993 flat angles C4'-P-C4' energy: -151.563 flat angles P-C4'-P energy: -96.652 tors. eta vs tors. theta energy: -193.287 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2206.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.744557 (E_RNA) where: Base-Base interactions energy: -1545.111 where: short stacking energy: -624.240 Base-Backbone interact. energy: -3.405 local terms energy: -660.228655 where: bonds (distance) C4'-P energy: -119.375 bonds (distance) P-C4' energy: -111.732 flat angles C4'-P-C4' energy: -156.808 flat angles P-C4'-P energy: -93.364 tors. eta vs tors. theta energy: -178.949 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2132.428077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.428077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.806830 (E_RNA) where: Base-Base interactions energy: -1484.836 where: short stacking energy: -617.826 Base-Backbone interact. energy: -1.631 local terms energy: -656.339093 where: bonds (distance) C4'-P energy: -131.256 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -152.792 flat angles P-C4'-P energy: -90.112 tors. eta vs tors. theta energy: -170.768 Dist. restrs. and SS energy: 10.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2000.160840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.160840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.545185 (E_RNA) where: Base-Base interactions energy: -1395.440 where: short stacking energy: -558.748 Base-Backbone interact. energy: 0.270 local terms energy: -613.375969 where: bonds (distance) C4'-P energy: -109.367 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -127.782 flat angles P-C4'-P energy: -87.534 tors. eta vs tors. theta energy: -156.152 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1925.169272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.169272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.413326 (E_RNA) where: Base-Base interactions energy: -1355.894 where: short stacking energy: -533.950 Base-Backbone interact. energy: 2.231 local terms energy: -574.750533 where: bonds (distance) C4'-P energy: -119.258 bonds (distance) P-C4' energy: -135.061 flat angles C4'-P-C4' energy: -118.769 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -118.067 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2747.720679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.720679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.401354 (E_RNA) where: Base-Base interactions energy: -1927.328 where: short stacking energy: -817.206 Base-Backbone interact. energy: -6.886 local terms energy: -818.187379 where: bonds (distance) C4'-P energy: -145.138 bonds (distance) P-C4' energy: -141.149 flat angles C4'-P-C4' energy: -170.470 flat angles P-C4'-P energy: -120.768 tors. eta vs tors. theta energy: -240.663 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2665.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.475415 (E_RNA) where: Base-Base interactions energy: -1838.189 where: short stacking energy: -804.363 Base-Backbone interact. energy: -3.122 local terms energy: -829.164034 where: bonds (distance) C4'-P energy: -140.102 bonds (distance) P-C4' energy: -159.540 flat angles C4'-P-C4' energy: -167.643 flat angles P-C4'-P energy: -120.681 tors. eta vs tors. theta energy: -241.198 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2577.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.608572 (E_RNA) where: Base-Base interactions energy: -1796.624 where: short stacking energy: -767.229 Base-Backbone interact. energy: -3.962 local terms energy: -783.021692 where: bonds (distance) C4'-P energy: -149.639 bonds (distance) P-C4' energy: -136.917 flat angles C4'-P-C4' energy: -165.055 flat angles P-C4'-P energy: -113.068 tors. eta vs tors. theta energy: -218.343 Dist. restrs. and SS energy: 6.155 (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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2476.953258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.953258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.977100 (E_RNA) where: Base-Base interactions energy: -1711.620 where: short stacking energy: -736.104 Base-Backbone interact. energy: -6.220 local terms energy: -766.137197 where: bonds (distance) C4'-P energy: -135.870 bonds (distance) P-C4' energy: -143.727 flat angles C4'-P-C4' energy: -168.598 flat angles P-C4'-P energy: -111.372 tors. eta vs tors. theta energy: -206.570 Dist. restrs. and SS energy: 7.024 (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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2391.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.553324 (E_RNA) where: Base-Base interactions energy: -1666.361 where: short stacking energy: -693.859 Base-Backbone interact. energy: -4.831 local terms energy: -722.361715 where: bonds (distance) C4'-P energy: -119.166 bonds (distance) P-C4' energy: -134.846 flat angles C4'-P-C4' energy: -156.104 flat angles P-C4'-P energy: -112.915 tors. eta vs tors. theta energy: -199.330 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2319.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.089755 (E_RNA) where: Base-Base interactions energy: -1599.141 where: short stacking energy: -650.915 Base-Backbone interact. energy: -3.618 local terms energy: -719.330555 where: bonds (distance) C4'-P energy: -116.972 bonds (distance) P-C4' energy: -146.548 flat angles C4'-P-C4' energy: -164.946 flat angles P-C4'-P energy: -96.167 tors. eta vs tors. theta energy: -194.698 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2205.558022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.558022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.290326 (E_RNA) where: Base-Base interactions energy: -1526.054 where: short stacking energy: -611.210 Base-Backbone interact. energy: -0.530 local terms energy: -687.706197 where: bonds (distance) C4'-P energy: -119.696 bonds (distance) P-C4' energy: -132.938 flat angles C4'-P-C4' energy: -169.162 flat angles P-C4'-P energy: -90.136 tors. eta vs tors. theta energy: -175.774 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2115.912517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.554663 (E_RNA) where: Base-Base interactions energy: -1453.299 where: short stacking energy: -618.029 Base-Backbone interact. energy: 2.339 local terms energy: -669.594897 where: bonds (distance) C4'-P energy: -130.225 bonds (distance) P-C4' energy: -132.712 flat angles C4'-P-C4' energy: -141.471 flat angles P-C4'-P energy: -90.037 tors. eta vs tors. theta energy: -175.149 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2060.046649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.046649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.416278 (E_RNA) where: Base-Base interactions energy: -1452.774 where: short stacking energy: -603.908 Base-Backbone interact. energy: -2.442 local terms energy: -611.200005 where: bonds (distance) C4'-P energy: -103.711 bonds (distance) P-C4' energy: -120.556 flat angles C4'-P-C4' energy: -146.332 flat angles P-C4'-P energy: -74.567 tors. eta vs tors. theta energy: -166.034 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1891.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.564259 (E_RNA) where: Base-Base interactions energy: -1346.582 where: short stacking energy: -507.160 Base-Backbone interact. energy: 7.095 local terms energy: -556.077490 where: bonds (distance) C4'-P energy: -121.654 bonds (distance) P-C4' energy: -113.276 flat angles C4'-P-C4' energy: -127.352 flat angles P-C4'-P energy: -65.612 tors. eta vs tors. theta energy: -128.185 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2746.266200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.266200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.337820 (E_RNA) where: Base-Base interactions energy: -1910.650 where: short stacking energy: -809.305 Base-Backbone interact. energy: 2.273 local terms energy: -842.960709 where: bonds (distance) C4'-P energy: -150.390 bonds (distance) P-C4' energy: -147.474 flat angles C4'-P-C4' energy: -175.779 flat angles P-C4'-P energy: -116.636 tors. eta vs tors. theta energy: -252.681 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2670.337527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.337527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.637195 (E_RNA) where: Base-Base interactions energy: -1849.455 where: short stacking energy: -769.000 Base-Backbone interact. energy: -6.824 local terms energy: -818.358398 where: bonds (distance) C4'-P energy: -153.125 bonds (distance) P-C4' energy: -127.543 flat angles C4'-P-C4' energy: -174.410 flat angles P-C4'-P energy: -125.453 tors. eta vs tors. theta energy: -237.826 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2573.108184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.108184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.951157 (E_RNA) where: Base-Base interactions energy: -1796.847 where: short stacking energy: -741.957 Base-Backbone interact. energy: -1.895 local terms energy: -781.208888 where: bonds (distance) C4'-P energy: -137.047 bonds (distance) P-C4' energy: -142.666 flat angles C4'-P-C4' energy: -164.056 flat angles P-C4'-P energy: -112.872 tors. eta vs tors. theta energy: -224.568 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2458.245557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.245557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.632988 (E_RNA) where: Base-Base interactions energy: -1694.999 where: short stacking energy: -720.201 Base-Backbone interact. energy: 0.065 local terms energy: -765.698741 where: bonds (distance) C4'-P energy: -139.294 bonds (distance) P-C4' energy: -161.218 flat angles C4'-P-C4' energy: -153.458 flat angles P-C4'-P energy: -99.618 tors. eta vs tors. theta energy: -212.111 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2388.608231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.608231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.671945 (E_RNA) where: Base-Base interactions energy: -1672.698 where: short stacking energy: -713.743 Base-Backbone interact. energy: 4.590 local terms energy: -723.564071 where: bonds (distance) C4'-P energy: -132.720 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -158.394 flat angles P-C4'-P energy: -108.192 tors. eta vs tors. theta energy: -197.684 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2334.366811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.366811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.514805 (E_RNA) where: Base-Base interactions energy: -1648.545 where: short stacking energy: -684.768 Base-Backbone interact. energy: -1.959 local terms energy: -689.010633 where: bonds (distance) C4'-P energy: -119.719 bonds (distance) P-C4' energy: -117.195 flat angles C4'-P-C4' energy: -157.730 flat angles P-C4'-P energy: -96.723 tors. eta vs tors. theta energy: -197.643 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2271.792175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.792175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.222910 (E_RNA) where: Base-Base interactions energy: -1614.246 where: short stacking energy: -665.541 Base-Backbone interact. energy: -0.543 local terms energy: -659.434385 where: bonds (distance) C4'-P energy: -129.241 bonds (distance) P-C4' energy: -103.944 flat angles C4'-P-C4' energy: -141.557 flat angles P-C4'-P energy: -89.060 tors. eta vs tors. theta energy: -195.632 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2128.432618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.432618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.794328 (E_RNA) where: Base-Base interactions energy: -1461.412 where: short stacking energy: -590.512 Base-Backbone interact. energy: -2.355 local terms energy: -670.027167 where: bonds (distance) C4'-P energy: -122.923 bonds (distance) P-C4' energy: -134.540 flat angles C4'-P-C4' energy: -157.653 flat angles P-C4'-P energy: -88.254 tors. eta vs tors. theta energy: -166.657 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2066.715967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.246884 (E_RNA) where: Base-Base interactions energy: -1479.873 where: short stacking energy: -609.317 Base-Backbone interact. energy: 2.769 local terms energy: -594.143076 where: bonds (distance) C4'-P energy: -98.354 bonds (distance) P-C4' energy: -111.527 flat angles C4'-P-C4' energy: -128.505 flat angles P-C4'-P energy: -91.158 tors. eta vs tors. theta energy: -164.599 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1895.480726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.480726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.474289 (E_RNA) where: Base-Base interactions energy: -1343.017 where: short stacking energy: -536.063 Base-Backbone interact. energy: 7.807 local terms energy: -572.264117 where: bonds (distance) C4'-P energy: -118.664 bonds (distance) P-C4' energy: -95.388 flat angles C4'-P-C4' energy: -134.876 flat angles P-C4'-P energy: -84.000 tors. eta vs tors. theta energy: -139.337 Dist. restrs. and SS energy: 11.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2751.242178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.242178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.016126 (E_RNA) where: Base-Base interactions energy: -1909.614 where: short stacking energy: -809.323 Base-Backbone interact. energy: -3.037 local terms energy: -845.365391 where: bonds (distance) C4'-P energy: -146.400 bonds (distance) P-C4' energy: -150.407 flat angles C4'-P-C4' energy: -181.702 flat angles P-C4'-P energy: -124.056 tors. eta vs tors. theta energy: -242.800 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2667.085111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.085111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.254066 (E_RNA) where: Base-Base interactions energy: -1856.106 where: short stacking energy: -799.233 Base-Backbone interact. energy: -1.343 local terms energy: -813.805407 where: bonds (distance) C4'-P energy: -145.463 bonds (distance) P-C4' energy: -150.337 flat angles C4'-P-C4' energy: -158.700 flat angles P-C4'-P energy: -123.531 tors. eta vs tors. theta energy: -235.775 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2585.388536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.388536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.746603 (E_RNA) where: Base-Base interactions energy: -1798.429 where: short stacking energy: -772.924 Base-Backbone interact. energy: 1.294 local terms energy: -794.611595 where: bonds (distance) C4'-P energy: -126.801 bonds (distance) P-C4' energy: -151.020 flat angles C4'-P-C4' energy: -167.503 flat angles P-C4'-P energy: -116.201 tors. eta vs tors. theta energy: -233.088 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2466.684698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.684698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.634294 (E_RNA) where: Base-Base interactions energy: -1689.110 where: short stacking energy: -739.475 Base-Backbone interact. energy: -2.047 local terms energy: -780.477735 where: bonds (distance) C4'-P energy: -144.845 bonds (distance) P-C4' energy: -150.984 flat angles C4'-P-C4' energy: -160.045 flat angles P-C4'-P energy: -106.159 tors. eta vs tors. theta energy: -218.446 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2400.266775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.266775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.914125 (E_RNA) where: Base-Base interactions energy: -1680.995 where: short stacking energy: -697.033 Base-Backbone interact. energy: -2.239 local terms energy: -719.679377 where: bonds (distance) C4'-P energy: -116.880 bonds (distance) P-C4' energy: -124.725 flat angles C4'-P-C4' energy: -163.707 flat angles P-C4'-P energy: -114.233 tors. eta vs tors. theta energy: -200.134 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2277.623059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.623059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.057556 (E_RNA) where: Base-Base interactions energy: -1599.649 where: short stacking energy: -661.727 Base-Backbone interact. energy: -2.096 local terms energy: -680.312940 where: bonds (distance) C4'-P energy: -126.723 bonds (distance) P-C4' energy: -125.913 flat angles C4'-P-C4' energy: -147.258 flat angles P-C4'-P energy: -96.289 tors. eta vs tors. theta energy: -184.131 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2262.010871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.010871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.385422 (E_RNA) where: Base-Base interactions energy: -1563.368 where: short stacking energy: -660.224 Base-Backbone interact. energy: -2.299 local terms energy: -699.718280 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -142.528 flat angles C4'-P-C4' energy: -145.204 flat angles P-C4'-P energy: -101.436 tors. eta vs tors. theta energy: -191.897 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2097.690861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.690861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.339428 (E_RNA) where: Base-Base interactions energy: -1486.030 where: short stacking energy: -604.585 Base-Backbone interact. energy: 7.746 local terms energy: -623.055743 where: bonds (distance) C4'-P energy: -114.194 bonds (distance) P-C4' energy: -114.329 flat angles C4'-P-C4' energy: -149.625 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -155.231 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: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2063.733503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.733503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.863318 (E_RNA) where: Base-Base interactions energy: -1449.353 where: short stacking energy: -576.742 Base-Backbone interact. energy: -1.320 local terms energy: -616.189769 where: bonds (distance) C4'-P energy: -112.328 bonds (distance) P-C4' energy: -126.543 flat angles C4'-P-C4' energy: -138.155 flat angles P-C4'-P energy: -70.752 tors. eta vs tors. theta energy: -168.412 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1882.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.174560 (E_RNA) where: Base-Base interactions energy: -1338.620 where: short stacking energy: -538.979 Base-Backbone interact. energy: 2.945 local terms energy: -558.499101 where: bonds (distance) C4'-P energy: -107.025 bonds (distance) P-C4' energy: -124.042 flat angles C4'-P-C4' energy: -135.212 flat angles P-C4'-P energy: -68.105 tors. eta vs tors. theta energy: -124.116 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2767.666651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.666651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.004125 (E_RNA) where: Base-Base interactions energy: -1941.723 where: short stacking energy: -828.897 Base-Backbone interact. energy: 1.038 local terms energy: -831.319343 where: bonds (distance) C4'-P energy: -142.025 bonds (distance) P-C4' energy: -151.824 flat angles C4'-P-C4' energy: -165.145 flat angles P-C4'-P energy: -116.958 tors. eta vs tors. theta energy: -255.368 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2645.018988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.018988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.186495 (E_RNA) where: Base-Base interactions energy: -1848.226 where: short stacking energy: -772.802 Base-Backbone interact. energy: -2.232 local terms energy: -798.729202 where: bonds (distance) C4'-P energy: -135.366 bonds (distance) P-C4' energy: -155.357 flat angles C4'-P-C4' energy: -169.850 flat angles P-C4'-P energy: -110.233 tors. eta vs tors. theta energy: -227.923 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2567.899978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.899978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.022948 (E_RNA) where: Base-Base interactions energy: -1784.047 where: short stacking energy: -768.674 Base-Backbone interact. energy: -2.971 local terms energy: -786.004711 where: bonds (distance) C4'-P energy: -145.354 bonds (distance) P-C4' energy: -141.448 flat angles C4'-P-C4' energy: -162.891 flat angles P-C4'-P energy: -113.533 tors. eta vs tors. theta energy: -222.778 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2453.567604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.567604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.741476 (E_RNA) where: Base-Base interactions energy: -1697.208 where: short stacking energy: -722.073 Base-Backbone interact. energy: -1.558 local terms energy: -758.975677 where: bonds (distance) C4'-P energy: -145.316 bonds (distance) P-C4' energy: -128.346 flat angles C4'-P-C4' energy: -155.829 flat angles P-C4'-P energy: -120.579 tors. eta vs tors. theta energy: -208.906 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2360.623435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.623435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.154969 (E_RNA) where: Base-Base interactions energy: -1634.350 where: short stacking energy: -677.632 Base-Backbone interact. energy: -1.724 local terms energy: -728.081600 where: bonds (distance) C4'-P energy: -123.230 bonds (distance) P-C4' energy: -137.155 flat angles C4'-P-C4' energy: -153.161 flat angles P-C4'-P energy: -111.595 tors. eta vs tors. theta energy: -202.941 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2307.432319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.432319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.230264 (E_RNA) where: Base-Base interactions energy: -1635.827 where: short stacking energy: -688.481 Base-Backbone interact. energy: -3.252 local terms energy: -672.151418 where: bonds (distance) C4'-P energy: -116.449 bonds (distance) P-C4' energy: -116.534 flat angles C4'-P-C4' energy: -156.211 flat angles P-C4'-P energy: -90.389 tors. eta vs tors. theta energy: -192.569 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2174.920452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.920452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.919396 (E_RNA) where: Base-Base interactions energy: -1526.611 where: short stacking energy: -610.684 Base-Backbone interact. energy: -2.246 local terms energy: -650.062533 where: bonds (distance) C4'-P energy: -144.322 bonds (distance) P-C4' energy: -118.849 flat angles C4'-P-C4' energy: -148.891 flat angles P-C4'-P energy: -71.605 tors. eta vs tors. theta energy: -166.395 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2135.623205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.623205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.042288 (E_RNA) where: Base-Base interactions energy: -1474.467 where: short stacking energy: -589.095 Base-Backbone interact. energy: 7.835 local terms energy: -676.410286 where: bonds (distance) C4'-P energy: -126.266 bonds (distance) P-C4' energy: -127.542 flat angles C4'-P-C4' energy: -154.357 flat angles P-C4'-P energy: -104.111 tors. eta vs tors. theta energy: -164.134 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1995.418505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.418505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.434582 (E_RNA) where: Base-Base interactions energy: -1387.821 where: short stacking energy: -566.398 Base-Backbone interact. energy: -0.870 local terms energy: -614.743286 where: bonds (distance) C4'-P energy: -118.989 bonds (distance) P-C4' energy: -123.337 flat angles C4'-P-C4' energy: -139.868 flat angles P-C4'-P energy: -92.336 tors. eta vs tors. theta energy: -140.213 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1908.102615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.102615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.340152 (E_RNA) where: Base-Base interactions energy: -1322.653 where: short stacking energy: -514.554 Base-Backbone interact. energy: -0.974 local terms energy: -597.712721 where: bonds (distance) C4'-P energy: -104.343 bonds (distance) P-C4' energy: -137.937 flat angles C4'-P-C4' energy: -134.354 flat angles P-C4'-P energy: -84.691 tors. eta vs tors. theta energy: -136.389 Dist. restrs. and SS energy: 13.238 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2756.449767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.449767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.832957 (E_RNA) where: Base-Base interactions energy: -1930.680 where: short stacking energy: -843.939 Base-Backbone interact. energy: -0.431 local terms energy: -828.721925 where: bonds (distance) C4'-P energy: -141.725 bonds (distance) P-C4' energy: -135.893 flat angles C4'-P-C4' energy: -178.830 flat angles P-C4'-P energy: -120.349 tors. eta vs tors. theta energy: -251.926 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2660.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.850902 (E_RNA) where: Base-Base interactions energy: -1827.223 where: short stacking energy: -762.180 Base-Backbone interact. energy: -4.666 local terms energy: -831.961909 where: bonds (distance) C4'-P energy: -158.123 bonds (distance) P-C4' energy: -141.836 flat angles C4'-P-C4' energy: -169.212 flat angles P-C4'-P energy: -118.425 tors. eta vs tors. theta energy: -244.366 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2587.999622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.999622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.368448 (E_RNA) where: Base-Base interactions energy: -1797.696 where: short stacking energy: -750.822 Base-Backbone interact. energy: -4.100 local terms energy: -789.571860 where: bonds (distance) C4'-P energy: -148.433 bonds (distance) P-C4' energy: -154.988 flat angles C4'-P-C4' energy: -161.096 flat angles P-C4'-P energy: -99.073 tors. eta vs tors. theta energy: -225.982 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2441.228567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.228567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.546924 (E_RNA) where: Base-Base interactions energy: -1683.632 where: short stacking energy: -718.029 Base-Backbone interact. energy: -3.543 local terms energy: -758.372651 where: bonds (distance) C4'-P energy: -144.480 bonds (distance) P-C4' energy: -140.848 flat angles C4'-P-C4' energy: -153.785 flat angles P-C4'-P energy: -104.748 tors. eta vs tors. theta energy: -214.512 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2324.526821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.526821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.181103 (E_RNA) where: Base-Base interactions energy: -1587.966 where: short stacking energy: -683.196 Base-Backbone interact. energy: -3.493 local terms energy: -736.722605 where: bonds (distance) C4'-P energy: -135.480 bonds (distance) P-C4' energy: -146.347 flat angles C4'-P-C4' energy: -160.448 flat angles P-C4'-P energy: -105.197 tors. eta vs tors. theta energy: -189.251 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2338.451436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.451436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.912615 (E_RNA) where: Base-Base interactions energy: -1627.787 where: short stacking energy: -673.194 Base-Backbone interact. energy: -0.768 local terms energy: -712.357553 where: bonds (distance) C4'-P energy: -139.320 bonds (distance) P-C4' energy: -128.425 flat angles C4'-P-C4' energy: -149.599 flat angles P-C4'-P energy: -103.506 tors. eta vs tors. theta energy: -191.509 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2209.618175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.984874 (E_RNA) where: Base-Base interactions energy: -1529.562 where: short stacking energy: -642.563 Base-Backbone interact. energy: 3.476 local terms energy: -688.898754 where: bonds (distance) C4'-P energy: -122.920 bonds (distance) P-C4' energy: -131.980 flat angles C4'-P-C4' energy: -152.536 flat angles P-C4'-P energy: -95.018 tors. eta vs tors. theta energy: -186.445 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2166.727596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.727596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.210242 (E_RNA) where: Base-Base interactions energy: -1534.607 where: short stacking energy: -646.142 Base-Backbone interact. energy: -2.502 local terms energy: -634.101400 where: bonds (distance) C4'-P energy: -96.022 bonds (distance) P-C4' energy: -112.729 flat angles C4'-P-C4' energy: -146.022 flat angles P-C4'-P energy: -104.245 tors. eta vs tors. theta energy: -175.083 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2006.540003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.540003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.872391 (E_RNA) where: Base-Base interactions energy: -1397.774 where: short stacking energy: -546.636 Base-Backbone interact. energy: -3.131 local terms energy: -610.967276 where: bonds (distance) C4'-P energy: -121.975 bonds (distance) P-C4' energy: -118.432 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -89.212 tors. eta vs tors. theta energy: -149.386 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1946.928663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.928663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.306902 (E_RNA) where: Base-Base interactions energy: -1398.472 where: short stacking energy: -537.467 Base-Backbone interact. energy: -2.992 local terms energy: -550.842484 where: bonds (distance) C4'-P energy: -124.102 bonds (distance) P-C4' energy: -88.716 flat angles C4'-P-C4' energy: -117.835 flat angles P-C4'-P energy: -76.925 tors. eta vs tors. theta energy: -143.264 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2753.863129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.863129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.119031 (E_RNA) where: Base-Base interactions energy: -1923.650 where: short stacking energy: -821.024 Base-Backbone interact. energy: -1.564 local terms energy: -831.904367 where: bonds (distance) C4'-P energy: -143.368 bonds (distance) P-C4' energy: -157.682 flat angles C4'-P-C4' energy: -165.532 flat angles P-C4'-P energy: -118.974 tors. eta vs tors. theta energy: -246.349 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2678.395505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.395505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.135384 (E_RNA) where: Base-Base interactions energy: -1876.227 where: short stacking energy: -798.281 Base-Backbone interact. energy: -5.793 local terms energy: -801.115642 where: bonds (distance) C4'-P energy: -134.600 bonds (distance) P-C4' energy: -144.743 flat angles C4'-P-C4' energy: -166.902 flat angles P-C4'-P energy: -116.124 tors. eta vs tors. theta energy: -238.747 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2582.415406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.415406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.625532 (E_RNA) where: Base-Base interactions energy: -1772.707 where: short stacking energy: -765.791 Base-Backbone interact. energy: -3.516 local terms energy: -808.402741 where: bonds (distance) C4'-P energy: -146.827 bonds (distance) P-C4' energy: -160.337 flat angles C4'-P-C4' energy: -168.432 flat angles P-C4'-P energy: -103.993 tors. eta vs tors. theta energy: -228.813 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2435.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.849906 (E_RNA) where: Base-Base interactions energy: -1662.580 where: short stacking energy: -714.469 Base-Backbone interact. energy: -3.606 local terms energy: -774.663324 where: bonds (distance) C4'-P energy: -150.228 bonds (distance) P-C4' energy: -140.851 flat angles C4'-P-C4' energy: -158.645 flat angles P-C4'-P energy: -108.168 tors. eta vs tors. theta energy: -216.772 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2400.553086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.553086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.803464 (E_RNA) where: Base-Base interactions energy: -1650.953 where: short stacking energy: -692.108 Base-Backbone interact. energy: -0.879 local terms energy: -751.971943 where: bonds (distance) C4'-P energy: -158.322 bonds (distance) P-C4' energy: -136.788 flat angles C4'-P-C4' energy: -149.017 flat angles P-C4'-P energy: -99.319 tors. eta vs tors. theta energy: -208.526 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2320.808041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.808041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.540953 (E_RNA) where: Base-Base interactions energy: -1587.826 where: short stacking energy: -666.767 Base-Backbone interact. energy: 1.281 local terms energy: -737.995947 where: bonds (distance) C4'-P energy: -133.253 bonds (distance) P-C4' energy: -128.134 flat angles C4'-P-C4' energy: -167.488 flat angles P-C4'-P energy: -106.004 tors. eta vs tors. theta energy: -203.117 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2195.514298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.514298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.862507 (E_RNA) where: Base-Base interactions energy: -1548.668 where: short stacking energy: -649.281 Base-Backbone interact. energy: -1.711 local terms energy: -651.484210 where: bonds (distance) C4'-P energy: -122.943 bonds (distance) P-C4' energy: -134.415 flat angles C4'-P-C4' energy: -131.069 flat angles P-C4'-P energy: -80.991 tors. eta vs tors. theta energy: -182.067 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2151.258255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.258255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.220755 (E_RNA) where: Base-Base interactions energy: -1473.128 where: short stacking energy: -603.477 Base-Backbone interact. energy: 0.092 local terms energy: -684.184754 where: bonds (distance) C4'-P energy: -123.931 bonds (distance) P-C4' energy: -140.284 flat angles C4'-P-C4' energy: -146.324 flat angles P-C4'-P energy: -92.747 tors. eta vs tors. theta energy: -180.899 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2078.803116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.803116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.992605 (E_RNA) where: Base-Base interactions energy: -1458.579 where: short stacking energy: -574.507 Base-Backbone interact. energy: -4.500 local terms energy: -620.913804 where: bonds (distance) C4'-P energy: -129.671 bonds (distance) P-C4' energy: -117.448 flat angles C4'-P-C4' energy: -134.036 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -163.629 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1975.994092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.994092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.254959 (E_RNA) where: Base-Base interactions energy: -1387.044 where: short stacking energy: -533.500 Base-Backbone interact. energy: -0.305 local terms energy: -596.905876 where: bonds (distance) C4'-P energy: -105.012 bonds (distance) P-C4' energy: -111.541 flat angles C4'-P-C4' energy: -143.774 flat angles P-C4'-P energy: -97.736 tors. eta vs tors. theta energy: -138.842 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2719.169692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.169692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.144364 (E_RNA) where: Base-Base interactions energy: -1869.205 where: short stacking energy: -816.460 Base-Backbone interact. energy: -4.501 local terms energy: -849.438455 where: bonds (distance) C4'-P energy: -149.353 bonds (distance) P-C4' energy: -149.842 flat angles C4'-P-C4' energy: -167.677 flat angles P-C4'-P energy: -126.780 tors. eta vs tors. theta energy: -255.786 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2677.422940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.422940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.457818 (E_RNA) where: Base-Base interactions energy: -1869.038 where: short stacking energy: -802.929 Base-Backbone interact. energy: -2.686 local terms energy: -809.733907 where: bonds (distance) C4'-P energy: -136.176 bonds (distance) P-C4' energy: -133.917 flat angles C4'-P-C4' energy: -171.779 flat angles P-C4'-P energy: -121.902 tors. eta vs tors. theta energy: -245.961 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2577.343167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.343167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.346422 (E_RNA) where: Base-Base interactions energy: -1767.599 where: short stacking energy: -752.883 Base-Backbone interact. energy: -0.524 local terms energy: -811.223399 where: bonds (distance) C4'-P energy: -146.626 bonds (distance) P-C4' energy: -148.412 flat angles C4'-P-C4' energy: -178.019 flat angles P-C4'-P energy: -115.200 tors. eta vs tors. theta energy: -222.965 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2445.605549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.605549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.101922 (E_RNA) where: Base-Base interactions energy: -1673.458 where: short stacking energy: -710.793 Base-Backbone interact. energy: 1.504 local terms energy: -776.147786 where: bonds (distance) C4'-P energy: -156.319 bonds (distance) P-C4' energy: -126.756 flat angles C4'-P-C4' energy: -169.853 flat angles P-C4'-P energy: -115.919 tors. eta vs tors. theta energy: -207.301 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: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2365.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.175110 (E_RNA) where: Base-Base interactions energy: -1627.878 where: short stacking energy: -712.060 Base-Backbone interact. energy: -5.268 local terms energy: -735.029703 where: bonds (distance) C4'-P energy: -137.530 bonds (distance) P-C4' energy: -132.053 flat angles C4'-P-C4' energy: -161.801 flat angles P-C4'-P energy: -96.957 tors. eta vs tors. theta energy: -206.688 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2329.971609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.971609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.739492 (E_RNA) where: Base-Base interactions energy: -1606.673 where: short stacking energy: -663.366 Base-Backbone interact. energy: -0.920 local terms energy: -727.146379 where: bonds (distance) C4'-P energy: -140.375 bonds (distance) P-C4' energy: -142.460 flat angles C4'-P-C4' energy: -154.569 flat angles P-C4'-P energy: -93.504 tors. eta vs tors. theta energy: -196.239 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2227.080178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.080178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.069239 (E_RNA) where: Base-Base interactions energy: -1578.658 where: short stacking energy: -647.445 Base-Backbone interact. energy: -1.679 local terms energy: -656.732933 where: bonds (distance) C4'-P energy: -111.445 bonds (distance) P-C4' energy: -130.055 flat angles C4'-P-C4' energy: -140.152 flat angles P-C4'-P energy: -94.087 tors. eta vs tors. theta energy: -180.994 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2067.373848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.373848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.956237 (E_RNA) where: Base-Base interactions energy: -1478.222 where: short stacking energy: -583.732 Base-Backbone interact. energy: 1.090 local terms energy: -592.823618 where: bonds (distance) C4'-P energy: -127.815 bonds (distance) P-C4' energy: -120.487 flat angles C4'-P-C4' energy: -105.502 flat angles P-C4'-P energy: -82.543 tors. eta vs tors. theta energy: -156.477 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2071.574345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.574345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.511512 (E_RNA) where: Base-Base interactions energy: -1451.536 where: short stacking energy: -595.831 Base-Backbone interact. energy: -2.542 local terms energy: -621.433630 where: bonds (distance) C4'-P energy: -114.609 bonds (distance) P-C4' energy: -107.228 flat angles C4'-P-C4' energy: -144.371 flat angles P-C4'-P energy: -89.745 tors. eta vs tors. theta energy: -165.479 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1939.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.377949 (E_RNA) where: Base-Base interactions energy: -1329.146 where: short stacking energy: -544.877 Base-Backbone interact. energy: 4.073 local terms energy: -623.305442 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -141.045 flat angles C4'-P-C4' energy: -137.168 flat angles P-C4'-P energy: -71.098 tors. eta vs tors. theta energy: -146.350 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2743.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.630983 (E_RNA) where: Base-Base interactions energy: -1911.323 where: short stacking energy: -839.751 Base-Backbone interact. energy: -4.826 local terms energy: -832.481466 where: bonds (distance) C4'-P energy: -139.606 bonds (distance) P-C4' energy: -148.711 flat angles C4'-P-C4' energy: -179.557 flat angles P-C4'-P energy: -108.545 tors. eta vs tors. theta energy: -256.063 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: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2670.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.275423 (E_RNA) where: Base-Base interactions energy: -1845.274 where: short stacking energy: -805.047 Base-Backbone interact. energy: -6.323 local terms energy: -821.678668 where: bonds (distance) C4'-P energy: -156.356 bonds (distance) P-C4' energy: -144.454 flat angles C4'-P-C4' energy: -169.684 flat angles P-C4'-P energy: -109.390 tors. eta vs tors. theta energy: -241.795 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2591.387627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.387627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.857846 (E_RNA) where: Base-Base interactions energy: -1778.803 where: short stacking energy: -766.598 Base-Backbone interact. energy: -0.733 local terms energy: -815.322376 where: bonds (distance) C4'-P energy: -146.736 bonds (distance) P-C4' energy: -153.174 flat angles C4'-P-C4' energy: -175.200 flat angles P-C4'-P energy: -109.262 tors. eta vs tors. theta energy: -230.950 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2469.721933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.721933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.072833 (E_RNA) where: Base-Base interactions energy: -1708.496 where: short stacking energy: -702.297 Base-Backbone interact. energy: -5.818 local terms energy: -759.758198 where: bonds (distance) C4'-P energy: -135.837 bonds (distance) P-C4' energy: -147.940 flat angles C4'-P-C4' energy: -152.832 flat angles P-C4'-P energy: -116.267 tors. eta vs tors. theta energy: -206.881 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2373.031174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.031174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.567920 (E_RNA) where: Base-Base interactions energy: -1649.436 where: short stacking energy: -705.436 Base-Backbone interact. energy: -4.501 local terms energy: -722.630757 where: bonds (distance) C4'-P energy: -130.409 bonds (distance) P-C4' energy: -141.589 flat angles C4'-P-C4' energy: -158.940 flat angles P-C4'-P energy: -95.385 tors. eta vs tors. theta energy: -196.309 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2321.009237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.009237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.680729 (E_RNA) where: Base-Base interactions energy: -1599.587 where: short stacking energy: -670.729 Base-Backbone interact. energy: -2.294 local terms energy: -722.799208 where: bonds (distance) C4'-P energy: -125.859 bonds (distance) P-C4' energy: -139.646 flat angles C4'-P-C4' energy: -162.516 flat angles P-C4'-P energy: -106.027 tors. eta vs tors. theta energy: -188.751 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2137.119950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.119950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.274659 (E_RNA) where: Base-Base interactions energy: -1463.705 where: short stacking energy: -583.323 Base-Backbone interact. energy: -3.223 local terms energy: -677.346702 where: bonds (distance) C4'-P energy: -135.119 bonds (distance) P-C4' energy: -140.279 flat angles C4'-P-C4' energy: -144.597 flat angles P-C4'-P energy: -100.538 tors. eta vs tors. theta energy: -156.813 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2112.180947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.180947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.391630 (E_RNA) where: Base-Base interactions energy: -1455.711 where: short stacking energy: -601.444 Base-Backbone interact. energy: 1.885 local terms energy: -662.565455 where: bonds (distance) C4'-P energy: -129.858 bonds (distance) P-C4' energy: -119.726 flat angles C4'-P-C4' energy: -160.255 flat angles P-C4'-P energy: -88.819 tors. eta vs tors. theta energy: -163.907 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2036.457804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.457804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.753184 (E_RNA) where: Base-Base interactions energy: -1438.922 where: short stacking energy: -575.236 Base-Backbone interact. energy: 2.360 local terms energy: -604.191048 where: bonds (distance) C4'-P energy: -114.358 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -126.873 flat angles P-C4'-P energy: -77.541 tors. eta vs tors. theta energy: -163.920 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1958.709481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.709481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.491352 (E_RNA) where: Base-Base interactions energy: -1386.067 where: short stacking energy: -551.901 Base-Backbone interact. energy: -4.033 local terms energy: -573.391662 where: bonds (distance) C4'-P energy: -101.755 bonds (distance) P-C4' energy: -123.961 flat angles C4'-P-C4' energy: -119.687 flat angles P-C4'-P energy: -86.434 tors. eta vs tors. theta energy: -141.554 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2774.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.458968 (E_RNA) where: Base-Base interactions energy: -1927.559 where: short stacking energy: -835.422 Base-Backbone interact. energy: -3.542 local terms energy: -848.358381 where: bonds (distance) C4'-P energy: -140.985 bonds (distance) P-C4' energy: -158.734 flat angles C4'-P-C4' energy: -173.058 flat angles P-C4'-P energy: -125.502 tors. eta vs tors. theta energy: -250.080 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2673.173794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.173794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.944106 (E_RNA) where: Base-Base interactions energy: -1860.734 where: short stacking energy: -797.596 Base-Backbone interact. energy: -2.955 local terms energy: -811.254446 where: bonds (distance) C4'-P energy: -145.558 bonds (distance) P-C4' energy: -147.747 flat angles C4'-P-C4' energy: -173.748 flat angles P-C4'-P energy: -101.734 tors. eta vs tors. theta energy: -242.467 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2583.015905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.015905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.616284 (E_RNA) where: Base-Base interactions energy: -1785.313 where: short stacking energy: -775.152 Base-Backbone interact. energy: 0.331 local terms energy: -800.633473 where: bonds (distance) C4'-P energy: -148.169 bonds (distance) P-C4' energy: -146.550 flat angles C4'-P-C4' energy: -167.811 flat angles P-C4'-P energy: -106.546 tors. eta vs tors. theta energy: -231.557 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: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2507.501905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.501905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.162315 (E_RNA) where: Base-Base interactions energy: -1716.113 where: short stacking energy: -732.900 Base-Backbone interact. energy: 2.445 local terms energy: -798.494007 where: bonds (distance) C4'-P energy: -151.370 bonds (distance) P-C4' energy: -145.024 flat angles C4'-P-C4' energy: -167.199 flat angles P-C4'-P energy: -125.895 tors. eta vs tors. theta energy: -209.007 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2386.956605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.956605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.892831 (E_RNA) where: Base-Base interactions energy: -1691.335 where: short stacking energy: -709.957 Base-Backbone interact. energy: -1.852 local terms energy: -702.705539 where: bonds (distance) C4'-P energy: -123.901 bonds (distance) P-C4' energy: -114.337 flat angles C4'-P-C4' energy: -155.540 flat angles P-C4'-P energy: -98.505 tors. eta vs tors. theta energy: -210.424 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2299.992045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.992045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.992019 (E_RNA) where: Base-Base interactions energy: -1597.212 where: short stacking energy: -658.025 Base-Backbone interact. energy: -2.598 local terms energy: -703.181729 where: bonds (distance) C4'-P energy: -133.674 bonds (distance) P-C4' energy: -128.648 flat angles C4'-P-C4' energy: -145.173 flat angles P-C4'-P energy: -99.579 tors. eta vs tors. theta energy: -196.108 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2178.331549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.331549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.322210 (E_RNA) where: Base-Base interactions energy: -1520.509 where: short stacking energy: -640.994 Base-Backbone interact. energy: -3.716 local terms energy: -658.096940 where: bonds (distance) C4'-P energy: -131.310 bonds (distance) P-C4' energy: -113.005 flat angles C4'-P-C4' energy: -148.899 flat angles P-C4'-P energy: -82.934 tors. eta vs tors. theta energy: -181.950 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2170.852214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.852214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.849483 (E_RNA) where: Base-Base interactions energy: -1507.254 where: short stacking energy: -640.180 Base-Backbone interact. energy: -2.140 local terms energy: -670.455265 where: bonds (distance) C4'-P energy: -113.885 bonds (distance) P-C4' energy: -142.060 flat angles C4'-P-C4' energy: -142.143 flat angles P-C4'-P energy: -90.017 tors. eta vs tors. theta energy: -182.350 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2042.503550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.503550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.307173 (E_RNA) where: Base-Base interactions energy: -1419.845 where: short stacking energy: -558.088 Base-Backbone interact. energy: -2.281 local terms energy: -624.181268 where: bonds (distance) C4'-P energy: -107.219 bonds (distance) P-C4' energy: -129.673 flat angles C4'-P-C4' energy: -147.686 flat angles P-C4'-P energy: -93.439 tors. eta vs tors. theta energy: -146.164 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1971.713082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.713082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.972771 (E_RNA) where: Base-Base interactions energy: -1384.375 where: short stacking energy: -551.676 Base-Backbone interact. energy: 2.555 local terms energy: -594.152839 where: bonds (distance) C4'-P energy: -111.281 bonds (distance) P-C4' energy: -116.646 flat angles C4'-P-C4' energy: -137.159 flat angles P-C4'-P energy: -84.859 tors. eta vs tors. theta energy: -144.208 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2759.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.962065 (E_RNA) where: Base-Base interactions energy: -1909.050 where: short stacking energy: -826.270 Base-Backbone interact. energy: 2.304 local terms energy: -857.216496 where: bonds (distance) C4'-P energy: -159.765 bonds (distance) P-C4' energy: -142.228 flat angles C4'-P-C4' energy: -176.451 flat angles P-C4'-P energy: -117.657 tors. eta vs tors. theta energy: -261.116 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: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2705.166056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.166056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.847128 (E_RNA) where: Base-Base interactions energy: -1850.531 where: short stacking energy: -794.071 Base-Backbone interact. energy: -3.519 local terms energy: -854.796691 where: bonds (distance) C4'-P energy: -153.301 bonds (distance) P-C4' energy: -163.882 flat angles C4'-P-C4' energy: -174.459 flat angles P-C4'-P energy: -119.143 tors. eta vs tors. theta energy: -244.011 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2549.354891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.354891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.258696 (E_RNA) where: Base-Base interactions energy: -1773.607 where: short stacking energy: -767.456 Base-Backbone interact. energy: -1.234 local terms energy: -777.417236 where: bonds (distance) C4'-P energy: -124.169 bonds (distance) P-C4' energy: -141.077 flat angles C4'-P-C4' energy: -174.825 flat angles P-C4'-P energy: -112.759 tors. eta vs tors. theta energy: -224.587 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2503.265432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.265432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.155044 (E_RNA) where: Base-Base interactions energy: -1746.590 where: short stacking energy: -738.037 Base-Backbone interact. energy: -2.133 local terms energy: -758.431296 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -140.105 flat angles C4'-P-C4' energy: -155.352 flat angles P-C4'-P energy: -106.046 tors. eta vs tors. theta energy: -220.016 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: 218 Temperature: 1.100000 Total energy: -2390.949329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.949329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.181578 (E_RNA) where: Base-Base interactions energy: -1652.497 where: short stacking energy: -696.106 Base-Backbone interact. energy: -1.747 local terms energy: -740.937337 where: bonds (distance) C4'-P energy: -134.664 bonds (distance) P-C4' energy: -150.120 flat angles C4'-P-C4' energy: -149.279 flat angles P-C4'-P energy: -99.963 tors. eta vs tors. theta energy: -206.912 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2283.092842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.092842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.967833 (E_RNA) where: Base-Base interactions energy: -1595.884 where: short stacking energy: -641.866 Base-Backbone interact. energy: -4.746 local terms energy: -684.338117 where: bonds (distance) C4'-P energy: -125.283 bonds (distance) P-C4' energy: -146.923 flat angles C4'-P-C4' energy: -159.438 flat angles P-C4'-P energy: -87.222 tors. eta vs tors. theta energy: -165.472 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2262.650302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.650302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.341827 (E_RNA) where: Base-Base interactions energy: -1588.074 where: short stacking energy: -645.139 Base-Backbone interact. energy: -1.307 local terms energy: -676.960140 where: bonds (distance) C4'-P energy: -128.152 bonds (distance) P-C4' energy: -130.410 flat angles C4'-P-C4' energy: -150.085 flat angles P-C4'-P energy: -86.188 tors. eta vs tors. theta energy: -182.125 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2092.817886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.817886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.864550 (E_RNA) where: Base-Base interactions energy: -1401.508 where: short stacking energy: -578.794 Base-Backbone interact. energy: -2.114 local terms energy: -698.242964 where: bonds (distance) C4'-P energy: -119.770 bonds (distance) P-C4' energy: -134.278 flat angles C4'-P-C4' energy: -158.275 flat angles P-C4'-P energy: -110.631 tors. eta vs tors. theta energy: -175.289 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2096.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.629292 (E_RNA) where: Base-Base interactions energy: -1466.380 where: short stacking energy: -609.048 Base-Backbone interact. energy: -5.086 local terms energy: -629.162628 where: bonds (distance) C4'-P energy: -98.562 bonds (distance) P-C4' energy: -141.335 flat angles C4'-P-C4' energy: -135.262 flat angles P-C4'-P energy: -80.582 tors. eta vs tors. theta energy: -173.422 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1989.003242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.003242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.416987 (E_RNA) where: Base-Base interactions energy: -1398.868 where: short stacking energy: -561.686 Base-Backbone interact. energy: 0.621 local terms energy: -596.169865 where: bonds (distance) C4'-P energy: -121.550 bonds (distance) P-C4' energy: -118.885 flat angles C4'-P-C4' energy: -138.041 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -152.441 Dist. restrs. and SS energy: 5.414 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2767.583617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.583617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.166212 (E_RNA) where: Base-Base interactions energy: -1929.206 where: short stacking energy: -820.399 Base-Backbone interact. energy: -3.439 local terms energy: -839.521346 where: bonds (distance) C4'-P energy: -135.708 bonds (distance) P-C4' energy: -153.297 flat angles C4'-P-C4' energy: -176.969 flat angles P-C4'-P energy: -116.414 tors. eta vs tors. theta energy: -257.135 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2663.413556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.413556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.520867 (E_RNA) where: Base-Base interactions energy: -1851.184 where: short stacking energy: -777.530 Base-Backbone interact. energy: -1.877 local terms energy: -812.460134 where: bonds (distance) C4'-P energy: -162.464 bonds (distance) P-C4' energy: -150.763 flat angles C4'-P-C4' energy: -160.791 flat angles P-C4'-P energy: -103.095 tors. eta vs tors. theta energy: -235.347 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2582.198042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.198042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.879773 (E_RNA) where: Base-Base interactions energy: -1793.877 where: short stacking energy: -748.900 Base-Backbone interact. energy: -3.664 local terms energy: -791.339519 where: bonds (distance) C4'-P energy: -152.852 bonds (distance) P-C4' energy: -136.076 flat angles C4'-P-C4' energy: -167.819 flat angles P-C4'-P energy: -121.221 tors. eta vs tors. theta energy: -213.371 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2502.268232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.268232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.051215 (E_RNA) where: Base-Base interactions energy: -1746.760 where: short stacking energy: -740.398 Base-Backbone interact. energy: -0.777 local terms energy: -757.513738 where: bonds (distance) C4'-P energy: -143.670 bonds (distance) P-C4' energy: -146.834 flat angles C4'-P-C4' energy: -145.351 flat angles P-C4'-P energy: -103.918 tors. eta vs tors. theta energy: -217.740 Dist. restrs. and SS energy: 2.783 (S_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: 219 Temperature: 1.100000 Total energy: -2413.658550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.658550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.819368 (E_RNA) where: Base-Base interactions energy: -1675.992 where: short stacking energy: -708.809 Base-Backbone interact. energy: -2.630 local terms energy: -739.198000 where: bonds (distance) C4'-P energy: -122.271 bonds (distance) P-C4' energy: -142.203 flat angles C4'-P-C4' energy: -152.233 flat angles P-C4'-P energy: -110.555 tors. eta vs tors. theta energy: -211.936 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2320.690199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.690199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.927558 (E_RNA) where: Base-Base interactions energy: -1594.262 where: short stacking energy: -655.509 Base-Backbone interact. energy: 3.174 local terms energy: -731.839652 where: bonds (distance) C4'-P energy: -123.997 bonds (distance) P-C4' energy: -144.972 flat angles C4'-P-C4' energy: -166.139 flat angles P-C4'-P energy: -104.617 tors. eta vs tors. theta energy: -192.115 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2241.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.365154 (E_RNA) where: Base-Base interactions energy: -1574.700 where: short stacking energy: -633.367 Base-Backbone interact. energy: -2.619 local terms energy: -671.046300 where: bonds (distance) C4'-P energy: -122.753 bonds (distance) P-C4' energy: -133.222 flat angles C4'-P-C4' energy: -151.529 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -176.579 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2148.374229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.374229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.569407 (E_RNA) where: Base-Base interactions energy: -1498.295 where: short stacking energy: -639.175 Base-Backbone interact. energy: -0.082 local terms energy: -655.192374 where: bonds (distance) C4'-P energy: -116.297 bonds (distance) P-C4' energy: -121.265 flat angles C4'-P-C4' energy: -149.201 flat angles P-C4'-P energy: -91.708 tors. eta vs tors. theta energy: -176.721 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2093.253200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.253200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.775374 (E_RNA) where: Base-Base interactions energy: -1467.477 where: short stacking energy: -581.862 Base-Backbone interact. energy: 2.833 local terms energy: -631.131548 where: bonds (distance) C4'-P energy: -126.431 bonds (distance) P-C4' energy: -113.539 flat angles C4'-P-C4' energy: -145.784 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -176.179 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1957.967631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.967631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.052391 (E_RNA) where: Base-Base interactions energy: -1405.630 where: short stacking energy: -561.363 Base-Backbone interact. energy: -0.355 local terms energy: -562.067436 where: bonds (distance) C4'-P energy: -108.095 bonds (distance) P-C4' energy: -124.805 flat angles C4'-P-C4' energy: -130.448 flat angles P-C4'-P energy: -62.855 tors. eta vs tors. theta energy: -135.864 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2788.589249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.589249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.894489 (E_RNA) where: Base-Base interactions energy: -1931.521 where: short stacking energy: -859.906 Base-Backbone interact. energy: -1.994 local terms energy: -858.380339 where: bonds (distance) C4'-P energy: -156.067 bonds (distance) P-C4' energy: -159.664 flat angles C4'-P-C4' energy: -170.962 flat angles P-C4'-P energy: -114.194 tors. eta vs tors. theta energy: -257.493 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2711.736631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.736631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.967791 (E_RNA) where: Base-Base interactions energy: -1883.885 where: short stacking energy: -795.631 Base-Backbone interact. energy: -3.684 local terms energy: -827.398548 where: bonds (distance) C4'-P energy: -127.567 bonds (distance) P-C4' energy: -154.387 flat angles C4'-P-C4' energy: -184.485 flat angles P-C4'-P energy: -117.160 tors. eta vs tors. theta energy: -243.799 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2558.167053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.167053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.255107 (E_RNA) where: Base-Base interactions energy: -1783.141 where: short stacking energy: -784.640 Base-Backbone interact. energy: -1.070 local terms energy: -778.043540 where: bonds (distance) C4'-P energy: -134.833 bonds (distance) P-C4' energy: -143.918 flat angles C4'-P-C4' energy: -166.028 flat angles P-C4'-P energy: -104.263 tors. eta vs tors. theta energy: -229.002 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2459.495653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.495653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.994822 (E_RNA) where: Base-Base interactions energy: -1697.998 where: short stacking energy: -723.238 Base-Backbone interact. energy: -4.227 local terms energy: -761.770328 where: bonds (distance) C4'-P energy: -126.280 bonds (distance) P-C4' energy: -149.780 flat angles C4'-P-C4' energy: -160.487 flat angles P-C4'-P energy: -106.431 tors. eta vs tors. theta energy: -218.793 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2450.996571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.996571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.047693 (E_RNA) where: Base-Base interactions energy: -1710.799 where: short stacking energy: -759.939 Base-Backbone interact. energy: -2.243 local terms energy: -746.006209 where: bonds (distance) C4'-P energy: -119.126 bonds (distance) P-C4' energy: -150.862 flat angles C4'-P-C4' energy: -154.846 flat angles P-C4'-P energy: -106.267 tors. eta vs tors. theta energy: -214.906 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2351.418116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.418116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.376172 (E_RNA) where: Base-Base interactions energy: -1637.941 where: short stacking energy: -687.277 Base-Backbone interact. energy: -2.072 local terms energy: -714.362859 where: bonds (distance) C4'-P energy: -118.170 bonds (distance) P-C4' energy: -150.195 flat angles C4'-P-C4' energy: -140.730 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -207.655 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: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2188.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.642436 (E_RNA) where: Base-Base interactions energy: -1524.509 where: short stacking energy: -611.946 Base-Backbone interact. energy: -3.402 local terms energy: -664.731604 where: bonds (distance) C4'-P energy: -127.615 bonds (distance) P-C4' energy: -117.957 flat angles C4'-P-C4' energy: -154.874 flat angles P-C4'-P energy: -90.139 tors. eta vs tors. theta energy: -174.147 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2115.568573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.568573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.758943 (E_RNA) where: Base-Base interactions energy: -1472.000 where: short stacking energy: -586.642 Base-Backbone interact. energy: -2.544 local terms energy: -650.214940 where: bonds (distance) C4'-P energy: -126.767 bonds (distance) P-C4' energy: -126.037 flat angles C4'-P-C4' energy: -148.336 flat angles P-C4'-P energy: -79.038 tors. eta vs tors. theta energy: -170.037 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2080.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.677304 (E_RNA) where: Base-Base interactions energy: -1462.628 where: short stacking energy: -604.496 Base-Backbone interact. energy: -0.439 local terms energy: -622.610914 where: bonds (distance) C4'-P energy: -125.223 bonds (distance) P-C4' energy: -103.040 flat angles C4'-P-C4' energy: -131.928 flat angles P-C4'-P energy: -85.345 tors. eta vs tors. theta energy: -177.075 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1950.119097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.119097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.367925 (E_RNA) where: Base-Base interactions energy: -1385.207 where: short stacking energy: -553.359 Base-Backbone interact. energy: -2.391 local terms energy: -568.770227 where: bonds (distance) C4'-P energy: -111.427 bonds (distance) P-C4' energy: -124.333 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -140.764 Dist. restrs. and SS energy: 6.249 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2778.200971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.200971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.381591 (E_RNA) where: Base-Base interactions energy: -1928.279 where: short stacking energy: -837.565 Base-Backbone interact. energy: -5.681 local terms energy: -850.421734 where: bonds (distance) C4'-P energy: -156.758 bonds (distance) P-C4' energy: -143.633 flat angles C4'-P-C4' energy: -174.066 flat angles P-C4'-P energy: -113.916 tors. eta vs tors. theta energy: -262.049 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2691.927534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.927534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.615335 (E_RNA) where: Base-Base interactions energy: -1868.841 where: short stacking energy: -790.262 Base-Backbone interact. energy: 0.258 local terms energy: -829.032316 where: bonds (distance) C4'-P energy: -141.249 bonds (distance) P-C4' energy: -153.472 flat angles C4'-P-C4' energy: -175.416 flat angles P-C4'-P energy: -116.966 tors. eta vs tors. theta energy: -241.930 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2531.040309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.040309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.699107 (E_RNA) where: Base-Base interactions energy: -1728.131 where: short stacking energy: -743.385 Base-Backbone interact. energy: -2.806 local terms energy: -803.762665 where: bonds (distance) C4'-P energy: -138.624 bonds (distance) P-C4' energy: -157.185 flat angles C4'-P-C4' energy: -164.387 flat angles P-C4'-P energy: -118.244 tors. eta vs tors. theta energy: -225.324 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2473.534586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.534586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.689716 (E_RNA) where: Base-Base interactions energy: -1725.551 where: short stacking energy: -711.887 Base-Backbone interact. energy: -2.739 local terms energy: -747.399650 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -156.958 flat angles C4'-P-C4' energy: -162.607 flat angles P-C4'-P energy: -93.793 tors. eta vs tors. theta energy: -206.539 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2436.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.647431 (E_RNA) where: Base-Base interactions energy: -1693.627 where: short stacking energy: -735.431 Base-Backbone interact. energy: 0.470 local terms energy: -750.490835 where: bonds (distance) C4'-P energy: -124.290 bonds (distance) P-C4' energy: -146.538 flat angles C4'-P-C4' energy: -162.308 flat angles P-C4'-P energy: -106.339 tors. eta vs tors. theta energy: -211.015 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2332.294770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.294770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.195929 (E_RNA) where: Base-Base interactions energy: -1634.714 where: short stacking energy: -666.694 Base-Backbone interact. energy: 3.105 local terms energy: -704.586950 where: bonds (distance) C4'-P energy: -121.486 bonds (distance) P-C4' energy: -141.223 flat angles C4'-P-C4' energy: -161.006 flat angles P-C4'-P energy: -93.957 tors. eta vs tors. theta energy: -186.915 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2174.359191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.359191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.790709 (E_RNA) where: Base-Base interactions energy: -1512.907 where: short stacking energy: -604.190 Base-Backbone interact. energy: 7.277 local terms energy: -673.160166 where: bonds (distance) C4'-P energy: -119.873 bonds (distance) P-C4' energy: -150.227 flat angles C4'-P-C4' energy: -145.026 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -165.110 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: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2128.194272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.194272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.247965 (E_RNA) where: Base-Base interactions energy: -1493.026 where: short stacking energy: -613.890 Base-Backbone interact. energy: -0.899 local terms energy: -636.323133 where: bonds (distance) C4'-P energy: -124.828 bonds (distance) P-C4' energy: -102.516 flat angles C4'-P-C4' energy: -140.917 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -178.881 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2045.471655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.471655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.184251 (E_RNA) where: Base-Base interactions energy: -1424.236 where: short stacking energy: -600.996 Base-Backbone interact. energy: 2.234 local terms energy: -632.182078 where: bonds (distance) C4'-P energy: -138.673 bonds (distance) P-C4' energy: -121.837 flat angles C4'-P-C4' energy: -127.476 flat angles P-C4'-P energy: -89.414 tors. eta vs tors. theta energy: -154.783 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1942.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.310957 (E_RNA) where: Base-Base interactions energy: -1375.711 where: short stacking energy: -526.263 Base-Backbone interact. energy: 1.631 local terms energy: -572.230906 where: bonds (distance) C4'-P energy: -129.286 bonds (distance) P-C4' energy: -123.887 flat angles C4'-P-C4' energy: -112.406 flat angles P-C4'-P energy: -70.791 tors. eta vs tors. theta energy: -135.860 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2767.016774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.016774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.675611 (E_RNA) where: Base-Base interactions energy: -1913.521 where: short stacking energy: -830.234 Base-Backbone interact. energy: -2.249 local terms energy: -854.905721 where: bonds (distance) C4'-P energy: -161.080 bonds (distance) P-C4' energy: -142.193 flat angles C4'-P-C4' energy: -173.234 flat angles P-C4'-P energy: -122.722 tors. eta vs tors. theta energy: -255.676 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2725.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.836549 (E_RNA) where: Base-Base interactions energy: -1898.112 where: short stacking energy: -815.780 Base-Backbone interact. energy: -5.018 local terms energy: -827.706721 where: bonds (distance) C4'-P energy: -131.647 bonds (distance) P-C4' energy: -161.162 flat angles C4'-P-C4' energy: -181.496 flat angles P-C4'-P energy: -118.902 tors. eta vs tors. theta energy: -234.500 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2580.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.710285 (E_RNA) where: Base-Base interactions energy: -1770.088 where: short stacking energy: -780.776 Base-Backbone interact. energy: -4.579 local terms energy: -808.042438 where: bonds (distance) C4'-P energy: -144.931 bonds (distance) P-C4' energy: -135.851 flat angles C4'-P-C4' energy: -175.273 flat angles P-C4'-P energy: -113.614 tors. eta vs tors. theta energy: -238.374 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2507.907705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.907705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.958964 (E_RNA) where: Base-Base interactions energy: -1712.503 where: short stacking energy: -735.727 Base-Backbone interact. energy: -1.855 local terms energy: -798.600997 where: bonds (distance) C4'-P energy: -149.162 bonds (distance) P-C4' energy: -143.570 flat angles C4'-P-C4' energy: -166.911 flat angles P-C4'-P energy: -114.639 tors. eta vs tors. theta energy: -224.319 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2384.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.811875 (E_RNA) where: Base-Base interactions energy: -1652.124 where: short stacking energy: -688.372 Base-Backbone interact. energy: -2.081 local terms energy: -734.607406 where: bonds (distance) C4'-P energy: -126.763 bonds (distance) P-C4' energy: -154.711 flat angles C4'-P-C4' energy: -147.708 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -202.552 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2345.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.123129 (E_RNA) where: Base-Base interactions energy: -1603.092 where: short stacking energy: -675.122 Base-Backbone interact. energy: -4.012 local terms energy: -741.019302 where: bonds (distance) C4'-P energy: -127.820 bonds (distance) P-C4' energy: -138.972 flat angles C4'-P-C4' energy: -154.054 flat angles P-C4'-P energy: -114.877 tors. eta vs tors. theta energy: -205.296 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2204.415056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.415056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.420549 (E_RNA) where: Base-Base interactions energy: -1523.931 where: short stacking energy: -637.001 Base-Backbone interact. energy: -3.201 local terms energy: -687.288500 where: bonds (distance) C4'-P energy: -123.553 bonds (distance) P-C4' energy: -135.486 flat angles C4'-P-C4' energy: -150.084 flat angles P-C4'-P energy: -90.401 tors. eta vs tors. theta energy: -187.765 Dist. restrs. and SS energy: 10.005 (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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2153.557652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.557652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.754787 (E_RNA) where: Base-Base interactions energy: -1496.424 where: short stacking energy: -619.544 Base-Backbone interact. energy: 2.508 local terms energy: -663.839060 where: bonds (distance) C4'-P energy: -125.361 bonds (distance) P-C4' energy: -116.264 flat angles C4'-P-C4' energy: -157.596 flat angles P-C4'-P energy: -88.933 tors. eta vs tors. theta energy: -175.685 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2068.789960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.789960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.961304 (E_RNA) where: Base-Base interactions energy: -1461.495 where: short stacking energy: -567.731 Base-Backbone interact. energy: 3.565 local terms energy: -616.031173 where: bonds (distance) C4'-P energy: -120.939 bonds (distance) P-C4' energy: -126.302 flat angles C4'-P-C4' energy: -132.151 flat angles P-C4'-P energy: -80.880 tors. eta vs tors. theta energy: -155.759 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1945.331840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.331840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.510403 (E_RNA) where: Base-Base interactions energy: -1382.826 where: short stacking energy: -550.853 Base-Backbone interact. energy: -3.301 local terms energy: -562.383125 where: bonds (distance) C4'-P energy: -97.803 bonds (distance) P-C4' energy: -121.723 flat angles C4'-P-C4' energy: -126.111 flat angles P-C4'-P energy: -72.596 tors. eta vs tors. theta energy: -144.150 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2727.759266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.759266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.273582 (E_RNA) where: Base-Base interactions energy: -1897.936 where: short stacking energy: -819.379 Base-Backbone interact. energy: -0.694 local terms energy: -833.643810 where: bonds (distance) C4'-P energy: -151.487 bonds (distance) P-C4' energy: -145.127 flat angles C4'-P-C4' energy: -182.761 flat angles P-C4'-P energy: -116.706 tors. eta vs tors. theta energy: -237.563 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2713.505658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.505658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.565995 (E_RNA) where: Base-Base interactions energy: -1903.908 where: short stacking energy: -777.215 Base-Backbone interact. energy: -2.738 local terms energy: -809.920311 where: bonds (distance) C4'-P energy: -141.572 bonds (distance) P-C4' energy: -146.016 flat angles C4'-P-C4' energy: -170.525 flat angles P-C4'-P energy: -117.393 tors. eta vs tors. theta energy: -234.413 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2573.470806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.470806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.952312 (E_RNA) where: Base-Base interactions energy: -1788.831 where: short stacking energy: -781.414 Base-Backbone interact. energy: -2.419 local terms energy: -785.702244 where: bonds (distance) C4'-P energy: -138.575 bonds (distance) P-C4' energy: -143.442 flat angles C4'-P-C4' energy: -166.493 flat angles P-C4'-P energy: -98.921 tors. eta vs tors. theta energy: -238.272 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2517.057816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.057816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.999053 (E_RNA) where: Base-Base interactions energy: -1718.692 where: short stacking energy: -735.841 Base-Backbone interact. energy: -1.385 local terms energy: -805.922491 where: bonds (distance) C4'-P energy: -145.575 bonds (distance) P-C4' energy: -148.302 flat angles C4'-P-C4' energy: -178.546 flat angles P-C4'-P energy: -102.250 tors. eta vs tors. theta energy: -231.249 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2393.921043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.921043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.658872 (E_RNA) where: Base-Base interactions energy: -1638.213 where: short stacking energy: -707.526 Base-Backbone interact. energy: 0.663 local terms energy: -761.109382 where: bonds (distance) C4'-P energy: -140.555 bonds (distance) P-C4' energy: -135.349 flat angles C4'-P-C4' energy: -160.175 flat angles P-C4'-P energy: -113.527 tors. eta vs tors. theta energy: -211.504 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2305.280295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.280295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.614488 (E_RNA) where: Base-Base interactions energy: -1599.124 where: short stacking energy: -671.895 Base-Backbone interact. energy: 0.174 local terms energy: -709.664380 where: bonds (distance) C4'-P energy: -118.865 bonds (distance) P-C4' energy: -143.420 flat angles C4'-P-C4' energy: -145.640 flat angles P-C4'-P energy: -99.399 tors. eta vs tors. theta energy: -202.341 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2201.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.861917 (E_RNA) where: Base-Base interactions energy: -1551.334 where: short stacking energy: -630.033 Base-Backbone interact. energy: 2.422 local terms energy: -654.949580 where: bonds (distance) C4'-P energy: -125.814 bonds (distance) P-C4' energy: -112.685 flat angles C4'-P-C4' energy: -148.527 flat angles P-C4'-P energy: -91.850 tors. eta vs tors. theta energy: -176.073 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2150.866658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.866658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.887901 (E_RNA) where: Base-Base interactions energy: -1501.301 where: short stacking energy: -621.128 Base-Backbone interact. energy: -3.825 local terms energy: -649.761383 where: bonds (distance) C4'-P energy: -118.680 bonds (distance) P-C4' energy: -125.968 flat angles C4'-P-C4' energy: -142.441 flat angles P-C4'-P energy: -78.902 tors. eta vs tors. theta energy: -183.770 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2073.524722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.524722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.012269 (E_RNA) where: Base-Base interactions energy: -1479.545 where: short stacking energy: -593.223 Base-Backbone interact. energy: -0.625 local terms energy: -596.842399 where: bonds (distance) C4'-P energy: -96.558 bonds (distance) P-C4' energy: -116.463 flat angles C4'-P-C4' energy: -144.001 flat angles P-C4'-P energy: -84.913 tors. eta vs tors. theta energy: -154.908 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1950.085983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.085983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.339981 (E_RNA) where: Base-Base interactions energy: -1385.926 where: short stacking energy: -535.021 Base-Backbone interact. energy: 3.011 local terms energy: -573.425143 where: bonds (distance) C4'-P energy: -90.636 bonds (distance) P-C4' energy: -110.378 flat angles C4'-P-C4' energy: -148.241 flat angles P-C4'-P energy: -89.009 tors. eta vs tors. theta energy: -135.160 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: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2726.184368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.184368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.453098 (E_RNA) where: Base-Base interactions energy: -1883.037 where: short stacking energy: -808.495 Base-Backbone interact. energy: -3.582 local terms energy: -842.834456 where: bonds (distance) C4'-P energy: -145.080 bonds (distance) P-C4' energy: -157.064 flat angles C4'-P-C4' energy: -184.267 flat angles P-C4'-P energy: -110.450 tors. eta vs tors. theta energy: -245.973 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2657.417937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.417937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.721963 (E_RNA) where: Base-Base interactions energy: -1874.554 where: short stacking energy: -798.097 Base-Backbone interact. energy: -3.216 local terms energy: -784.952156 where: bonds (distance) C4'-P energy: -114.279 bonds (distance) P-C4' energy: -146.462 flat angles C4'-P-C4' energy: -173.578 flat angles P-C4'-P energy: -113.951 tors. eta vs tors. theta energy: -236.682 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2560.236299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.236299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.791328 (E_RNA) where: Base-Base interactions energy: -1762.099 where: short stacking energy: -753.685 Base-Backbone interact. energy: -4.363 local terms energy: -797.329709 where: bonds (distance) C4'-P energy: -125.740 bonds (distance) P-C4' energy: -148.284 flat angles C4'-P-C4' energy: -160.906 flat angles P-C4'-P energy: -128.450 tors. eta vs tors. theta energy: -233.950 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: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2462.416712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.416712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.218819 (E_RNA) where: Base-Base interactions energy: -1711.649 where: short stacking energy: -715.121 Base-Backbone interact. energy: -1.054 local terms energy: -756.515942 where: bonds (distance) C4'-P energy: -136.425 bonds (distance) P-C4' energy: -130.688 flat angles C4'-P-C4' energy: -163.169 flat angles P-C4'-P energy: -110.888 tors. eta vs tors. theta energy: -215.345 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2375.958267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.958267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.941868 (E_RNA) where: Base-Base interactions energy: -1648.228 where: short stacking energy: -693.613 Base-Backbone interact. energy: 0.309 local terms energy: -732.022982 where: bonds (distance) C4'-P energy: -112.881 bonds (distance) P-C4' energy: -137.400 flat angles C4'-P-C4' energy: -160.336 flat angles P-C4'-P energy: -115.460 tors. eta vs tors. theta energy: -205.946 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2295.794458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.794458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.622818 (E_RNA) where: Base-Base interactions energy: -1603.628 where: short stacking energy: -672.821 Base-Backbone interact. energy: 0.473 local terms energy: -701.468320 where: bonds (distance) C4'-P energy: -122.633 bonds (distance) P-C4' energy: -114.702 flat angles C4'-P-C4' energy: -171.592 flat angles P-C4'-P energy: -102.092 tors. eta vs tors. theta energy: -190.450 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2176.126681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.126681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.919682 (E_RNA) where: Base-Base interactions energy: -1517.981 where: short stacking energy: -599.839 Base-Backbone interact. energy: -3.335 local terms energy: -658.604357 where: bonds (distance) C4'-P energy: -129.768 bonds (distance) P-C4' energy: -127.710 flat angles C4'-P-C4' energy: -145.743 flat angles P-C4'-P energy: -93.910 tors. eta vs tors. theta energy: -161.474 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2128.303305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.303305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.391646 (E_RNA) where: Base-Base interactions energy: -1476.482 where: short stacking energy: -602.885 Base-Backbone interact. energy: 4.348 local terms energy: -666.257623 where: bonds (distance) C4'-P energy: -137.231 bonds (distance) P-C4' energy: -120.866 flat angles C4'-P-C4' energy: -132.464 flat angles P-C4'-P energy: -97.588 tors. eta vs tors. theta energy: -178.108 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2041.206530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.206530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.707189 (E_RNA) where: Base-Base interactions energy: -1449.328 where: short stacking energy: -576.417 Base-Backbone interact. energy: 1.232 local terms energy: -599.610911 where: bonds (distance) C4'-P energy: -104.083 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -122.213 flat angles P-C4'-P energy: -80.829 tors. eta vs tors. theta energy: -174.209 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1965.678437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.678437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.379260 (E_RNA) where: Base-Base interactions energy: -1370.330 where: short stacking energy: -548.675 Base-Backbone interact. energy: 1.028 local terms energy: -601.077536 where: bonds (distance) C4'-P energy: -114.214 bonds (distance) P-C4' energy: -104.691 flat angles C4'-P-C4' energy: -147.411 flat angles P-C4'-P energy: -91.966 tors. eta vs tors. theta energy: -142.796 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: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2718.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.583381 (E_RNA) where: Base-Base interactions energy: -1874.088 where: short stacking energy: -824.360 Base-Backbone interact. energy: -1.460 local terms energy: -850.035504 where: bonds (distance) C4'-P energy: -147.500 bonds (distance) P-C4' energy: -150.726 flat angles C4'-P-C4' energy: -177.936 flat angles P-C4'-P energy: -129.158 tors. eta vs tors. theta energy: -244.715 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2635.773673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.773673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.914447 (E_RNA) where: Base-Base interactions energy: -1817.617 where: short stacking energy: -791.563 Base-Backbone interact. energy: -6.106 local terms energy: -815.191100 where: bonds (distance) C4'-P energy: -142.480 bonds (distance) P-C4' energy: -153.146 flat angles C4'-P-C4' energy: -172.644 flat angles P-C4'-P energy: -112.287 tors. eta vs tors. theta energy: -234.634 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: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2640.699086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.699086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.818705 (E_RNA) where: Base-Base interactions energy: -1841.285 where: short stacking energy: -757.977 Base-Backbone interact. energy: -3.117 local terms energy: -798.417492 where: bonds (distance) C4'-P energy: -156.973 bonds (distance) P-C4' energy: -150.041 flat angles C4'-P-C4' energy: -161.584 flat angles P-C4'-P energy: -102.069 tors. eta vs tors. theta energy: -227.750 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2506.903981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.903981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.456614 (E_RNA) where: Base-Base interactions energy: -1718.214 where: short stacking energy: -727.781 Base-Backbone interact. energy: -3.932 local terms energy: -790.311162 where: bonds (distance) C4'-P energy: -146.323 bonds (distance) P-C4' energy: -134.694 flat angles C4'-P-C4' energy: -176.792 flat angles P-C4'-P energy: -120.647 tors. eta vs tors. theta energy: -211.856 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2444.211127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.211127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.757937 (E_RNA) where: Base-Base interactions energy: -1682.739 where: short stacking energy: -728.185 Base-Backbone interact. energy: 0.563 local terms energy: -767.581233 where: bonds (distance) C4'-P energy: -149.655 bonds (distance) P-C4' energy: -137.885 flat angles C4'-P-C4' energy: -147.526 flat angles P-C4'-P energy: -114.171 tors. eta vs tors. theta energy: -218.344 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2289.116142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.116142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.374850 (E_RNA) where: Base-Base interactions energy: -1615.870 where: short stacking energy: -668.335 Base-Backbone interact. energy: 0.745 local terms energy: -678.250323 where: bonds (distance) C4'-P energy: -107.087 bonds (distance) P-C4' energy: -118.875 flat angles C4'-P-C4' energy: -146.907 flat angles P-C4'-P energy: -106.322 tors. eta vs tors. theta energy: -199.059 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2176.079252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.079252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.238244 (E_RNA) where: Base-Base interactions energy: -1541.405 where: short stacking energy: -628.441 Base-Backbone interact. energy: 0.038 local terms energy: -638.871178 where: bonds (distance) C4'-P energy: -106.348 bonds (distance) P-C4' energy: -123.820 flat angles C4'-P-C4' energy: -145.868 flat angles P-C4'-P energy: -94.937 tors. eta vs tors. theta energy: -167.898 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2125.241855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.241855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.283548 (E_RNA) where: Base-Base interactions energy: -1527.580 where: short stacking energy: -633.719 Base-Backbone interact. energy: 3.837 local terms energy: -604.541333 where: bonds (distance) C4'-P energy: -125.978 bonds (distance) P-C4' energy: -100.160 flat angles C4'-P-C4' energy: -136.499 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -171.437 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2012.644740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.644740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.476654 (E_RNA) where: Base-Base interactions energy: -1401.475 where: short stacking energy: -548.518 Base-Backbone interact. energy: 0.260 local terms energy: -615.261288 where: bonds (distance) C4'-P energy: -115.220 bonds (distance) P-C4' energy: -129.272 flat angles C4'-P-C4' energy: -131.702 flat angles P-C4'-P energy: -72.153 tors. eta vs tors. theta energy: -166.915 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1936.173272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.173272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.844817 (E_RNA) where: Base-Base interactions energy: -1381.987 where: short stacking energy: -553.547 Base-Backbone interact. energy: -1.755 local terms energy: -555.102424 where: bonds (distance) C4'-P energy: -128.637 bonds (distance) P-C4' energy: -98.097 flat angles C4'-P-C4' energy: -120.921 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -144.121 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2759.836870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.836870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.854626 (E_RNA) where: Base-Base interactions energy: -1903.604 where: short stacking energy: -836.664 Base-Backbone interact. energy: -4.000 local terms energy: -856.250554 where: bonds (distance) C4'-P energy: -152.580 bonds (distance) P-C4' energy: -144.048 flat angles C4'-P-C4' energy: -180.902 flat angles P-C4'-P energy: -119.802 tors. eta vs tors. theta energy: -258.919 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2660.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.583619 (E_RNA) where: Base-Base interactions energy: -1833.444 where: short stacking energy: -809.842 Base-Backbone interact. energy: 0.604 local terms energy: -829.743168 where: bonds (distance) C4'-P energy: -143.489 bonds (distance) P-C4' energy: -150.607 flat angles C4'-P-C4' energy: -167.206 flat angles P-C4'-P energy: -123.499 tors. eta vs tors. theta energy: -244.943 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2591.484069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.484069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.855860 (E_RNA) where: Base-Base interactions energy: -1820.593 where: short stacking energy: -736.247 Base-Backbone interact. energy: 2.399 local terms energy: -774.661850 where: bonds (distance) C4'-P energy: -141.525 bonds (distance) P-C4' energy: -134.851 flat angles C4'-P-C4' energy: -161.626 flat angles P-C4'-P energy: -115.019 tors. eta vs tors. theta energy: -221.641 Dist. restrs. and SS energy: 1.372 (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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2493.981778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.031869 (E_RNA) where: Base-Base interactions energy: -1702.931 where: short stacking energy: -734.482 Base-Backbone interact. energy: -1.120 local terms energy: -791.980647 where: bonds (distance) C4'-P energy: -146.019 bonds (distance) P-C4' energy: -130.834 flat angles C4'-P-C4' energy: -170.948 flat angles P-C4'-P energy: -119.354 tors. eta vs tors. theta energy: -224.825 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2398.713518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.713518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.775376 (E_RNA) where: Base-Base interactions energy: -1644.438 where: short stacking energy: -709.931 Base-Backbone interact. energy: -3.189 local terms energy: -756.148891 where: bonds (distance) C4'-P energy: -138.816 bonds (distance) P-C4' energy: -127.567 flat angles C4'-P-C4' energy: -158.865 flat angles P-C4'-P energy: -111.332 tors. eta vs tors. theta energy: -219.569 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2330.409089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.409089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.891436 (E_RNA) where: Base-Base interactions energy: -1625.741 where: short stacking energy: -671.065 Base-Backbone interact. energy: -0.280 local terms energy: -709.870217 where: bonds (distance) C4'-P energy: -125.904 bonds (distance) P-C4' energy: -134.194 flat angles C4'-P-C4' energy: -157.450 flat angles P-C4'-P energy: -91.765 tors. eta vs tors. theta energy: -200.557 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2215.035706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.035706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.022028 (E_RNA) where: Base-Base interactions energy: -1539.161 where: short stacking energy: -624.777 Base-Backbone interact. energy: -3.148 local terms energy: -676.713619 where: bonds (distance) C4'-P energy: -134.235 bonds (distance) P-C4' energy: -127.682 flat angles C4'-P-C4' energy: -135.501 flat angles P-C4'-P energy: -96.177 tors. eta vs tors. theta energy: -183.119 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2105.569697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.569697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.853881 (E_RNA) where: Base-Base interactions energy: -1468.246 where: short stacking energy: -576.091 Base-Backbone interact. energy: -2.326 local terms energy: -637.281599 where: bonds (distance) C4'-P energy: -132.521 bonds (distance) P-C4' energy: -134.709 flat angles C4'-P-C4' energy: -137.855 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -156.716 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2016.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.985779 (E_RNA) where: Base-Base interactions energy: -1448.598 where: short stacking energy: -573.880 Base-Backbone interact. energy: 7.106 local terms energy: -580.493869 where: bonds (distance) C4'-P energy: -114.558 bonds (distance) P-C4' energy: -97.639 flat angles C4'-P-C4' energy: -127.370 flat angles P-C4'-P energy: -89.215 tors. eta vs tors. theta energy: -151.711 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1923.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.181863 (E_RNA) where: Base-Base interactions energy: -1352.895 where: short stacking energy: -531.971 Base-Backbone interact. energy: -1.723 local terms energy: -577.563822 where: bonds (distance) C4'-P energy: -105.555 bonds (distance) P-C4' energy: -100.399 flat angles C4'-P-C4' energy: -144.668 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -147.639 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2750.364248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.364248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.521216 (E_RNA) where: Base-Base interactions energy: -1895.371 where: short stacking energy: -851.897 Base-Backbone interact. energy: -3.567 local terms energy: -857.583409 where: bonds (distance) C4'-P energy: -161.678 bonds (distance) P-C4' energy: -141.968 flat angles C4'-P-C4' energy: -173.961 flat angles P-C4'-P energy: -121.177 tors. eta vs tors. theta energy: -258.800 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2635.111635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.111635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.287535 (E_RNA) where: Base-Base interactions energy: -1835.129 where: short stacking energy: -806.654 Base-Backbone interact. energy: 2.167 local terms energy: -805.325672 where: bonds (distance) C4'-P energy: -128.683 bonds (distance) P-C4' energy: -156.161 flat angles C4'-P-C4' energy: -172.996 flat angles P-C4'-P energy: -114.734 tors. eta vs tors. theta energy: -232.753 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2598.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.442237 (E_RNA) where: Base-Base interactions energy: -1803.330 where: short stacking energy: -736.687 Base-Backbone interact. energy: -5.885 local terms energy: -792.226792 where: bonds (distance) C4'-P energy: -133.259 bonds (distance) P-C4' energy: -141.687 flat angles C4'-P-C4' energy: -174.626 flat angles P-C4'-P energy: -112.337 tors. eta vs tors. theta energy: -230.318 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2432.372874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.372874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.228627 (E_RNA) where: Base-Base interactions energy: -1676.737 where: short stacking energy: -714.043 Base-Backbone interact. energy: 0.428 local terms energy: -757.919201 where: bonds (distance) C4'-P energy: -147.613 bonds (distance) P-C4' energy: -140.506 flat angles C4'-P-C4' energy: -171.784 flat angles P-C4'-P energy: -88.778 tors. eta vs tors. theta energy: -209.238 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: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2398.671151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.671151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.503858 (E_RNA) where: Base-Base interactions energy: -1666.851 where: short stacking energy: -710.200 Base-Backbone interact. energy: 2.519 local terms energy: -739.172428 where: bonds (distance) C4'-P energy: -132.110 bonds (distance) P-C4' energy: -131.421 flat angles C4'-P-C4' energy: -168.861 flat angles P-C4'-P energy: -96.198 tors. eta vs tors. theta energy: -210.583 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2338.107367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.107367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.012723 (E_RNA) where: Base-Base interactions energy: -1609.643 where: short stacking energy: -655.880 Base-Backbone interact. energy: -2.466 local terms energy: -730.904410 where: bonds (distance) C4'-P energy: -134.649 bonds (distance) P-C4' energy: -134.960 flat angles C4'-P-C4' energy: -154.991 flat angles P-C4'-P energy: -108.009 tors. eta vs tors. theta energy: -198.295 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: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2270.539505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.539505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.343938 (E_RNA) where: Base-Base interactions energy: -1585.011 where: short stacking energy: -645.230 Base-Backbone interact. energy: -2.971 local terms energy: -685.362207 where: bonds (distance) C4'-P energy: -136.905 bonds (distance) P-C4' energy: -127.474 flat angles C4'-P-C4' energy: -139.556 flat angles P-C4'-P energy: -99.793 tors. eta vs tors. theta energy: -181.634 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2126.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.964257 (E_RNA) where: Base-Base interactions energy: -1475.281 where: short stacking energy: -574.157 Base-Backbone interact. energy: -0.792 local terms energy: -651.891081 where: bonds (distance) C4'-P energy: -125.567 bonds (distance) P-C4' energy: -133.125 flat angles C4'-P-C4' energy: -140.206 flat angles P-C4'-P energy: -92.213 tors. eta vs tors. theta energy: -160.780 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2030.969145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.969145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.516732 (E_RNA) where: Base-Base interactions energy: -1433.504 where: short stacking energy: -584.295 Base-Backbone interact. energy: 4.119 local terms energy: -608.132451 where: bonds (distance) C4'-P energy: -106.714 bonds (distance) P-C4' energy: -118.063 flat angles C4'-P-C4' energy: -144.860 flat angles P-C4'-P energy: -75.634 tors. eta vs tors. theta energy: -162.860 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1921.495788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.495788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.506670 (E_RNA) where: Base-Base interactions energy: -1390.531 where: short stacking energy: -533.365 Base-Backbone interact. energy: 2.609 local terms energy: -540.585126 where: bonds (distance) C4'-P energy: -106.421 bonds (distance) P-C4' energy: -86.684 flat angles C4'-P-C4' energy: -139.028 flat angles P-C4'-P energy: -71.600 tors. eta vs tors. theta energy: -136.853 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2746.533436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.533436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.416750 (E_RNA) where: Base-Base interactions energy: -1879.562 where: short stacking energy: -817.335 Base-Backbone interact. energy: -4.251 local terms energy: -866.603108 where: bonds (distance) C4'-P energy: -163.069 bonds (distance) P-C4' energy: -148.957 flat angles C4'-P-C4' energy: -173.896 flat angles P-C4'-P energy: -125.362 tors. eta vs tors. theta energy: -255.320 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2665.954742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.954742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.672831 (E_RNA) where: Base-Base interactions energy: -1835.980 where: short stacking energy: -789.828 Base-Backbone interact. energy: -0.342 local terms energy: -832.349943 where: bonds (distance) C4'-P energy: -144.843 bonds (distance) P-C4' energy: -158.730 flat angles C4'-P-C4' energy: -171.346 flat angles P-C4'-P energy: -124.032 tors. eta vs tors. theta energy: -233.400 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2571.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.428117 (E_RNA) where: Base-Base interactions energy: -1803.902 where: short stacking energy: -782.000 Base-Backbone interact. energy: -1.043 local terms energy: -770.483781 where: bonds (distance) C4'-P energy: -150.197 bonds (distance) P-C4' energy: -125.001 flat angles C4'-P-C4' energy: -162.174 flat angles P-C4'-P energy: -114.732 tors. eta vs tors. theta energy: -218.380 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2455.373728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.373728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.390265 (E_RNA) where: Base-Base interactions energy: -1683.784 where: short stacking energy: -732.863 Base-Backbone interact. energy: -0.458 local terms energy: -774.148782 where: bonds (distance) C4'-P energy: -153.841 bonds (distance) P-C4' energy: -127.550 flat angles C4'-P-C4' energy: -168.664 flat angles P-C4'-P energy: -101.073 tors. eta vs tors. theta energy: -223.021 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2396.129328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.129328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.066094 (E_RNA) where: Base-Base interactions energy: -1651.091 where: short stacking energy: -688.167 Base-Backbone interact. energy: -0.710 local terms energy: -748.264826 where: bonds (distance) C4'-P energy: -131.352 bonds (distance) P-C4' energy: -152.273 flat angles C4'-P-C4' energy: -165.744 flat angles P-C4'-P energy: -106.234 tors. eta vs tors. theta energy: -192.661 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2268.323203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.323203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.578197 (E_RNA) where: Base-Base interactions energy: -1560.675 where: short stacking energy: -632.592 Base-Backbone interact. energy: -0.829 local terms energy: -710.074270 where: bonds (distance) C4'-P energy: -140.047 bonds (distance) P-C4' energy: -149.883 flat angles C4'-P-C4' energy: -146.354 flat angles P-C4'-P energy: -88.562 tors. eta vs tors. theta energy: -185.229 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2226.666914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.666914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.821519 (E_RNA) where: Base-Base interactions energy: -1543.982 where: short stacking energy: -618.858 Base-Backbone interact. energy: -0.129 local terms energy: -685.711015 where: bonds (distance) C4'-P energy: -146.711 bonds (distance) P-C4' energy: -134.155 flat angles C4'-P-C4' energy: -134.624 flat angles P-C4'-P energy: -83.246 tors. eta vs tors. theta energy: -186.975 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2069.118449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.118449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.030037 (E_RNA) where: Base-Base interactions energy: -1455.303 where: short stacking energy: -595.213 Base-Backbone interact. energy: -3.094 local terms energy: -615.633069 where: bonds (distance) C4'-P energy: -117.256 bonds (distance) P-C4' energy: -133.853 flat angles C4'-P-C4' energy: -126.543 flat angles P-C4'-P energy: -84.862 tors. eta vs tors. theta energy: -153.119 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2027.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.882649 (E_RNA) where: Base-Base interactions energy: -1415.812 where: short stacking energy: -567.795 Base-Backbone interact. energy: -0.175 local terms energy: -617.895552 where: bonds (distance) C4'-P energy: -116.604 bonds (distance) P-C4' energy: -130.373 flat angles C4'-P-C4' energy: -136.489 flat angles P-C4'-P energy: -86.039 tors. eta vs tors. theta energy: -148.390 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1996.840456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.840456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.709193 (E_RNA) where: Base-Base interactions energy: -1433.837 where: short stacking energy: -567.690 Base-Backbone interact. energy: -2.974 local terms energy: -563.898492 where: bonds (distance) C4'-P energy: -102.043 bonds (distance) P-C4' energy: -115.864 flat angles C4'-P-C4' energy: -136.949 flat angles P-C4'-P energy: -68.988 tors. eta vs tors. theta energy: -140.054 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2747.772754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.622289 (E_RNA) where: Base-Base interactions energy: -1895.808 where: short stacking energy: -814.076 Base-Backbone interact. energy: -0.349 local terms energy: -856.465143 where: bonds (distance) C4'-P energy: -158.168 bonds (distance) P-C4' energy: -164.145 flat angles C4'-P-C4' energy: -180.090 flat angles P-C4'-P energy: -112.020 tors. eta vs tors. theta energy: -242.042 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2670.917957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.917957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.588705 (E_RNA) where: Base-Base interactions energy: -1842.009 where: short stacking energy: -801.225 Base-Backbone interact. energy: 0.335 local terms energy: -830.914726 where: bonds (distance) C4'-P energy: -148.732 bonds (distance) P-C4' energy: -164.015 flat angles C4'-P-C4' energy: -165.244 flat angles P-C4'-P energy: -109.953 tors. eta vs tors. theta energy: -242.971 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2564.457682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.457682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.309465 (E_RNA) where: Base-Base interactions energy: -1765.990 where: short stacking energy: -749.230 Base-Backbone interact. energy: -1.480 local terms energy: -800.839074 where: bonds (distance) C4'-P energy: -147.841 bonds (distance) P-C4' energy: -150.757 flat angles C4'-P-C4' energy: -150.874 flat angles P-C4'-P energy: -121.109 tors. eta vs tors. theta energy: -230.258 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2435.839821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.839821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.529541 (E_RNA) where: Base-Base interactions energy: -1689.230 where: short stacking energy: -712.794 Base-Backbone interact. energy: -2.166 local terms energy: -749.133084 where: bonds (distance) C4'-P energy: -140.730 bonds (distance) P-C4' energy: -137.789 flat angles C4'-P-C4' energy: -144.774 flat angles P-C4'-P energy: -97.260 tors. eta vs tors. theta energy: -228.580 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2417.605689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.605689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.552197 (E_RNA) where: Base-Base interactions energy: -1649.209 where: short stacking energy: -718.841 Base-Backbone interact. energy: 0.319 local terms energy: -771.662477 where: bonds (distance) C4'-P energy: -141.288 bonds (distance) P-C4' energy: -113.906 flat angles C4'-P-C4' energy: -171.692 flat angles P-C4'-P energy: -112.221 tors. eta vs tors. theta energy: -232.556 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2305.880156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.880156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.683076 (E_RNA) where: Base-Base interactions energy: -1569.626 where: short stacking energy: -647.743 Base-Backbone interact. energy: 1.021 local terms energy: -740.078951 where: bonds (distance) C4'-P energy: -129.404 bonds (distance) P-C4' energy: -140.065 flat angles C4'-P-C4' energy: -156.305 flat angles P-C4'-P energy: -115.756 tors. eta vs tors. theta energy: -198.549 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2253.845004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.842470 (E_RNA) where: Base-Base interactions energy: -1576.126 where: short stacking energy: -647.600 Base-Backbone interact. energy: -4.222 local terms energy: -676.493871 where: bonds (distance) C4'-P energy: -129.605 bonds (distance) P-C4' energy: -112.735 flat angles C4'-P-C4' energy: -158.593 flat angles P-C4'-P energy: -90.239 tors. eta vs tors. theta energy: -185.322 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2082.396703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.396703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.676958 (E_RNA) where: Base-Base interactions energy: -1472.211 where: short stacking energy: -591.900 Base-Backbone interact. energy: -0.812 local terms energy: -617.654692 where: bonds (distance) C4'-P energy: -124.133 bonds (distance) P-C4' energy: -109.479 flat angles C4'-P-C4' energy: -139.754 flat angles P-C4'-P energy: -83.911 tors. eta vs tors. theta energy: -160.377 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2008.374177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.374177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.325124 (E_RNA) where: Base-Base interactions energy: -1386.188 where: short stacking energy: -554.173 Base-Backbone interact. energy: -0.002 local terms energy: -632.135429 where: bonds (distance) C4'-P energy: -127.882 bonds (distance) P-C4' energy: -114.027 flat angles C4'-P-C4' energy: -144.058 flat angles P-C4'-P energy: -97.786 tors. eta vs tors. theta energy: -148.382 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1927.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.487533 (E_RNA) where: Base-Base interactions energy: -1368.622 where: short stacking energy: -535.628 Base-Backbone interact. energy: 5.254 local terms energy: -571.119621 where: bonds (distance) C4'-P energy: -117.060 bonds (distance) P-C4' energy: -115.469 flat angles C4'-P-C4' energy: -143.738 flat angles P-C4'-P energy: -69.641 tors. eta vs tors. theta energy: -125.211 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2762.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.877907 (E_RNA) where: Base-Base interactions energy: -1900.277 where: short stacking energy: -833.544 Base-Backbone interact. energy: -5.676 local terms energy: -861.925183 where: bonds (distance) C4'-P energy: -145.285 bonds (distance) P-C4' energy: -155.021 flat angles C4'-P-C4' energy: -182.908 flat angles P-C4'-P energy: -127.336 tors. eta vs tors. theta energy: -251.375 Dist. restrs. and SS energy: 5.414 (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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2663.965235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.965235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.415770 (E_RNA) where: Base-Base interactions energy: -1858.169 where: short stacking energy: -779.528 Base-Backbone interact. energy: -0.620 local terms energy: -806.626883 where: bonds (distance) C4'-P energy: -153.180 bonds (distance) P-C4' energy: -130.409 flat angles C4'-P-C4' energy: -172.840 flat angles P-C4'-P energy: -115.992 tors. eta vs tors. theta energy: -234.206 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2584.662999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.662999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.205490 (E_RNA) where: Base-Base interactions energy: -1804.266 where: short stacking energy: -759.132 Base-Backbone interact. energy: -1.955 local terms energy: -779.984894 where: bonds (distance) C4'-P energy: -144.381 bonds (distance) P-C4' energy: -139.551 flat angles C4'-P-C4' energy: -162.018 flat angles P-C4'-P energy: -109.369 tors. eta vs tors. theta energy: -224.665 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2498.014027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.014027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.266383 (E_RNA) where: Base-Base interactions energy: -1746.824 where: short stacking energy: -745.312 Base-Backbone interact. energy: -3.308 local terms energy: -753.134467 where: bonds (distance) C4'-P energy: -130.489 bonds (distance) P-C4' energy: -131.231 flat angles C4'-P-C4' energy: -157.485 flat angles P-C4'-P energy: -111.735 tors. eta vs tors. theta energy: -222.194 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2379.317542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.317542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.747307 (E_RNA) where: Base-Base interactions energy: -1669.302 where: short stacking energy: -707.973 Base-Backbone interact. energy: -2.128 local terms energy: -711.317735 where: bonds (distance) C4'-P energy: -146.758 bonds (distance) P-C4' energy: -126.193 flat angles C4'-P-C4' energy: -152.538 flat angles P-C4'-P energy: -87.798 tors. eta vs tors. theta energy: -198.032 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2277.283566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.283566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.237326 (E_RNA) where: Base-Base interactions energy: -1593.204 where: short stacking energy: -664.072 Base-Backbone interact. energy: -0.520 local terms energy: -688.513374 where: bonds (distance) C4'-P energy: -115.262 bonds (distance) P-C4' energy: -136.116 flat angles C4'-P-C4' energy: -156.621 flat angles P-C4'-P energy: -99.942 tors. eta vs tors. theta energy: -180.573 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2188.886846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.886846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.846395 (E_RNA) where: Base-Base interactions energy: -1534.328 where: short stacking energy: -608.699 Base-Backbone interact. energy: 0.444 local terms energy: -658.962318 where: bonds (distance) C4'-P energy: -139.261 bonds (distance) P-C4' energy: -114.953 flat angles C4'-P-C4' energy: -143.760 flat angles P-C4'-P energy: -89.373 tors. eta vs tors. theta energy: -171.615 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2060.438179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.438179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.701575 (E_RNA) where: Base-Base interactions energy: -1436.791 where: short stacking energy: -600.187 Base-Backbone interact. energy: -4.571 local terms energy: -627.340032 where: bonds (distance) C4'-P energy: -118.109 bonds (distance) P-C4' energy: -111.507 flat angles C4'-P-C4' energy: -152.552 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -150.514 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2005.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.648395 (E_RNA) where: Base-Base interactions energy: -1422.102 where: short stacking energy: -566.796 Base-Backbone interact. energy: -2.822 local terms energy: -586.724310 where: bonds (distance) C4'-P energy: -94.309 bonds (distance) P-C4' energy: -120.594 flat angles C4'-P-C4' energy: -152.126 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -161.174 Dist. restrs. and SS energy: 6.151 (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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1930.929011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.929011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.663737 (E_RNA) where: Base-Base interactions energy: -1360.236 where: short stacking energy: -540.455 Base-Backbone interact. energy: 3.033 local terms energy: -579.461116 where: bonds (distance) C4'-P energy: -111.805 bonds (distance) P-C4' energy: -124.965 flat angles C4'-P-C4' energy: -133.000 flat angles P-C4'-P energy: -74.935 tors. eta vs tors. theta energy: -134.755 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2750.620009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.620009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.401479 (E_RNA) where: Base-Base interactions energy: -1917.644 where: short stacking energy: -827.180 Base-Backbone interact. energy: -5.045 local terms energy: -832.712796 where: bonds (distance) C4'-P energy: -147.244 bonds (distance) P-C4' energy: -149.312 flat angles C4'-P-C4' energy: -170.499 flat angles P-C4'-P energy: -114.121 tors. eta vs tors. theta energy: -251.536 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2625.677599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.677599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.498625 (E_RNA) where: Base-Base interactions energy: -1798.840 where: short stacking energy: -770.861 Base-Backbone interact. energy: -3.784 local terms energy: -824.874569 where: bonds (distance) C4'-P energy: -140.711 bonds (distance) P-C4' energy: -157.542 flat angles C4'-P-C4' energy: -177.393 flat angles P-C4'-P energy: -116.840 tors. eta vs tors. theta energy: -232.389 Dist. restrs. and SS energy: 1.821 (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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2613.510007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.510007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.368754 (E_RNA) where: Base-Base interactions energy: -1806.761 where: short stacking energy: -756.627 Base-Backbone interact. energy: -2.498 local terms energy: -807.109683 where: bonds (distance) C4'-P energy: -143.413 bonds (distance) P-C4' energy: -153.912 flat angles C4'-P-C4' energy: -172.726 flat angles P-C4'-P energy: -107.252 tors. eta vs tors. theta energy: -229.806 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2441.781707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.349133 (E_RNA) where: Base-Base interactions energy: -1720.430 where: short stacking energy: -751.822 Base-Backbone interact. energy: -0.432 local terms energy: -730.486756 where: bonds (distance) C4'-P energy: -135.501 bonds (distance) P-C4' energy: -141.164 flat angles C4'-P-C4' energy: -148.676 flat angles P-C4'-P energy: -101.428 tors. eta vs tors. theta energy: -203.718 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2415.516523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.516523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.357994 (E_RNA) where: Base-Base interactions energy: -1685.482 where: short stacking energy: -730.932 Base-Backbone interact. energy: 0.177 local terms energy: -733.053079 where: bonds (distance) C4'-P energy: -121.609 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -160.528 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -228.715 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2314.010109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.010109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.898808 (E_RNA) where: Base-Base interactions energy: -1631.328 where: short stacking energy: -689.751 Base-Backbone interact. energy: -1.348 local terms energy: -684.223381 where: bonds (distance) C4'-P energy: -127.362 bonds (distance) P-C4' energy: -100.915 flat angles C4'-P-C4' energy: -163.366 flat angles P-C4'-P energy: -101.819 tors. eta vs tors. theta energy: -190.762 Dist. restrs. and SS energy: 2.889 (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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2224.851724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.851724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.396149 (E_RNA) where: Base-Base interactions energy: -1547.195 where: short stacking energy: -627.299 Base-Backbone interact. energy: -1.411 local terms energy: -682.790807 where: bonds (distance) C4'-P energy: -134.043 bonds (distance) P-C4' energy: -131.477 flat angles C4'-P-C4' energy: -148.768 flat angles P-C4'-P energy: -91.492 tors. eta vs tors. theta energy: -177.011 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2083.781019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.781019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.900400 (E_RNA) where: Base-Base interactions energy: -1474.402 where: short stacking energy: -588.111 Base-Backbone interact. energy: 2.124 local terms energy: -616.621645 where: bonds (distance) C4'-P energy: -133.024 bonds (distance) P-C4' energy: -88.405 flat angles C4'-P-C4' energy: -147.468 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -164.696 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1974.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.333995 (E_RNA) where: Base-Base interactions energy: -1422.911 where: short stacking energy: -566.418 Base-Backbone interact. energy: 0.352 local terms energy: -558.774776 where: bonds (distance) C4'-P energy: -85.404 bonds (distance) P-C4' energy: -114.888 flat angles C4'-P-C4' energy: -137.545 flat angles P-C4'-P energy: -77.851 tors. eta vs tors. theta energy: -143.086 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1947.348073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.348073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.024102 (E_RNA) where: Base-Base interactions energy: -1419.720 where: short stacking energy: -567.507 Base-Backbone interact. energy: 6.788 local terms energy: -540.091777 where: bonds (distance) C4'-P energy: -97.072 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -111.171 flat angles P-C4'-P energy: -92.374 tors. eta vs tors. theta energy: -145.303 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2780.023473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.023473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.693741 (E_RNA) where: Base-Base interactions energy: -1917.561 where: short stacking energy: -838.193 Base-Backbone interact. energy: -1.730 local terms energy: -865.403453 where: bonds (distance) C4'-P energy: -151.029 bonds (distance) P-C4' energy: -144.074 flat angles C4'-P-C4' energy: -185.831 flat angles P-C4'-P energy: -130.646 tors. eta vs tors. theta energy: -253.824 Dist. restrs. and SS energy: 4.670 (S_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: 232 Temperature: 0.950000 Total energy: -2646.401788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.401788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.309482 (E_RNA) where: Base-Base interactions energy: -1831.091 where: short stacking energy: -816.559 Base-Backbone interact. energy: -3.594 local terms energy: -813.624270 where: bonds (distance) C4'-P energy: -128.756 bonds (distance) P-C4' energy: -143.826 flat angles C4'-P-C4' energy: -176.635 flat angles P-C4'-P energy: -122.619 tors. eta vs tors. theta energy: -241.790 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2589.375482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.375482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.757303 (E_RNA) where: Base-Base interactions energy: -1812.527 where: short stacking energy: -747.558 Base-Backbone interact. energy: -3.886 local terms energy: -775.344871 where: bonds (distance) C4'-P energy: -129.249 bonds (distance) P-C4' energy: -154.099 flat angles C4'-P-C4' energy: -177.931 flat angles P-C4'-P energy: -96.510 tors. eta vs tors. theta energy: -217.557 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2430.432690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.432690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.106123 (E_RNA) where: Base-Base interactions energy: -1678.894 where: short stacking energy: -714.833 Base-Backbone interact. energy: -2.651 local terms energy: -754.560421 where: bonds (distance) C4'-P energy: -132.949 bonds (distance) P-C4' energy: -145.452 flat angles C4'-P-C4' energy: -155.886 flat angles P-C4'-P energy: -108.872 tors. eta vs tors. theta energy: -211.400 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2391.265405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.265405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.845649 (E_RNA) where: Base-Base interactions energy: -1647.810 where: short stacking energy: -679.529 Base-Backbone interact. energy: -0.581 local terms energy: -746.454901 where: bonds (distance) C4'-P energy: -122.857 bonds (distance) P-C4' energy: -134.716 flat angles C4'-P-C4' energy: -163.534 flat angles P-C4'-P energy: -119.204 tors. eta vs tors. theta energy: -206.144 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2280.863183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.863183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.613011 (E_RNA) where: Base-Base interactions energy: -1636.066 where: short stacking energy: -689.025 Base-Backbone interact. energy: -2.156 local terms energy: -645.391057 where: bonds (distance) C4'-P energy: -118.131 bonds (distance) P-C4' energy: -115.156 flat angles C4'-P-C4' energy: -155.096 flat angles P-C4'-P energy: -83.443 tors. eta vs tors. theta energy: -173.564 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2251.080550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.080550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.090670 (E_RNA) where: Base-Base interactions energy: -1581.243 where: short stacking energy: -659.646 Base-Backbone interact. energy: 0.222 local terms energy: -673.069619 where: bonds (distance) C4'-P energy: -118.929 bonds (distance) P-C4' energy: -122.487 flat angles C4'-P-C4' energy: -144.320 flat angles P-C4'-P energy: -101.758 tors. eta vs tors. theta energy: -185.576 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2053.938545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.938545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.948100 (E_RNA) where: Base-Base interactions energy: -1416.048 where: short stacking energy: -556.687 Base-Backbone interact. energy: -2.321 local terms energy: -646.579454 where: bonds (distance) C4'-P energy: -122.896 bonds (distance) P-C4' energy: -136.893 flat angles C4'-P-C4' energy: -142.081 flat angles P-C4'-P energy: -101.651 tors. eta vs tors. theta energy: -143.058 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2025.142089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.142089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.300109 (E_RNA) where: Base-Base interactions energy: -1403.321 where: short stacking energy: -545.214 Base-Backbone interact. energy: 0.390 local terms energy: -632.369305 where: bonds (distance) C4'-P energy: -119.843 bonds (distance) P-C4' energy: -123.175 flat angles C4'-P-C4' energy: -158.181 flat angles P-C4'-P energy: -82.642 tors. eta vs tors. theta energy: -148.527 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -2009.868373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.868373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.137607 (E_RNA) where: Base-Base interactions energy: -1385.632 where: short stacking energy: -572.283 Base-Backbone interact. energy: -0.274 local terms energy: -626.232085 where: bonds (distance) C4'-P energy: -129.574 bonds (distance) P-C4' energy: -122.363 flat angles C4'-P-C4' energy: -129.933 flat angles P-C4'-P energy: -84.809 tors. eta vs tors. theta energy: -159.553 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2759.855775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.855775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.206470 (E_RNA) where: Base-Base interactions energy: -1901.788 where: short stacking energy: -823.766 Base-Backbone interact. energy: -4.887 local terms energy: -857.531363 where: bonds (distance) C4'-P energy: -146.729 bonds (distance) P-C4' energy: -162.918 flat angles C4'-P-C4' energy: -175.906 flat angles P-C4'-P energy: -127.923 tors. eta vs tors. theta energy: -244.056 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2660.800190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.800190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.600749 (E_RNA) where: Base-Base interactions energy: -1840.607 where: short stacking energy: -767.472 Base-Backbone interact. energy: -5.543 local terms energy: -819.450464 where: bonds (distance) C4'-P energy: -143.888 bonds (distance) P-C4' energy: -152.631 flat angles C4'-P-C4' energy: -178.710 flat angles P-C4'-P energy: -119.470 tors. eta vs tors. theta energy: -224.751 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2600.627217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.102044 (E_RNA) where: Base-Base interactions energy: -1797.951 where: short stacking energy: -775.672 Base-Backbone interact. energy: -2.081 local terms energy: -804.069419 where: bonds (distance) C4'-P energy: -150.183 bonds (distance) P-C4' energy: -150.435 flat angles C4'-P-C4' energy: -169.160 flat angles P-C4'-P energy: -106.659 tors. eta vs tors. theta energy: -227.633 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2511.618796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.618796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.376583 (E_RNA) where: Base-Base interactions energy: -1735.669 where: short stacking energy: -747.048 Base-Backbone interact. energy: -0.751 local terms energy: -778.957303 where: bonds (distance) C4'-P energy: -148.708 bonds (distance) P-C4' energy: -123.879 flat angles C4'-P-C4' energy: -170.392 flat angles P-C4'-P energy: -112.035 tors. eta vs tors. theta energy: -223.944 Dist. restrs. and SS energy: 3.758 (S_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: 233 Temperature: 1.100000 Total energy: -2401.445119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.445119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.145051 (E_RNA) where: Base-Base interactions energy: -1675.271 where: short stacking energy: -704.110 Base-Backbone interact. energy: -3.899 local terms energy: -725.975504 where: bonds (distance) C4'-P energy: -140.230 bonds (distance) P-C4' energy: -125.954 flat angles C4'-P-C4' energy: -155.456 flat angles P-C4'-P energy: -98.400 tors. eta vs tors. theta energy: -205.936 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2338.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.455012 (E_RNA) where: Base-Base interactions energy: -1632.063 where: short stacking energy: -678.263 Base-Backbone interact. energy: -3.478 local terms energy: -705.913356 where: bonds (distance) C4'-P energy: -131.448 bonds (distance) P-C4' energy: -123.942 flat angles C4'-P-C4' energy: -151.378 flat angles P-C4'-P energy: -103.824 tors. eta vs tors. theta energy: -195.322 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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2225.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.562062 (E_RNA) where: Base-Base interactions energy: -1563.078 where: short stacking energy: -676.191 Base-Backbone interact. energy: -3.036 local terms energy: -662.448289 where: bonds (distance) C4'-P energy: -112.885 bonds (distance) P-C4' energy: -126.793 flat angles C4'-P-C4' energy: -153.922 flat angles P-C4'-P energy: -81.815 tors. eta vs tors. theta energy: -187.033 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2091.919272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.919272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.400088 (E_RNA) where: Base-Base interactions energy: -1477.627 where: short stacking energy: -608.528 Base-Backbone interact. energy: 2.339 local terms energy: -620.111458 where: bonds (distance) C4'-P energy: -123.019 bonds (distance) P-C4' energy: -115.099 flat angles C4'-P-C4' energy: -136.134 flat angles P-C4'-P energy: -77.734 tors. eta vs tors. theta energy: -168.125 Dist. restrs. and SS energy: 3.481 (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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1987.467232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.467232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.211003 (E_RNA) where: Base-Base interactions energy: -1400.606 where: short stacking energy: -566.651 Base-Backbone interact. energy: -3.346 local terms energy: -591.258234 where: bonds (distance) C4'-P energy: -108.653 bonds (distance) P-C4' energy: -114.302 flat angles C4'-P-C4' energy: -133.110 flat angles P-C4'-P energy: -89.501 tors. eta vs tors. theta energy: -145.692 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1968.922061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.922061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.349477 (E_RNA) where: Base-Base interactions energy: -1354.311 where: short stacking energy: -550.900 Base-Backbone interact. energy: 1.666 local terms energy: -621.705018 where: bonds (distance) C4'-P energy: -106.009 bonds (distance) P-C4' energy: -133.154 flat angles C4'-P-C4' energy: -148.319 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -150.313 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2750.799006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.799006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.441641 (E_RNA) where: Base-Base interactions energy: -1892.456 where: short stacking energy: -806.777 Base-Backbone interact. energy: -1.450 local terms energy: -861.535832 where: bonds (distance) C4'-P energy: -145.068 bonds (distance) P-C4' energy: -159.966 flat angles C4'-P-C4' energy: -178.669 flat angles P-C4'-P energy: -135.524 tors. eta vs tors. theta energy: -242.309 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2688.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.900332 (E_RNA) where: Base-Base interactions energy: -1864.018 where: short stacking energy: -783.483 Base-Backbone interact. energy: -4.376 local terms energy: -822.505905 where: bonds (distance) C4'-P energy: -149.390 bonds (distance) P-C4' energy: -150.658 flat angles C4'-P-C4' energy: -172.552 flat angles P-C4'-P energy: -114.477 tors. eta vs tors. theta energy: -235.428 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2589.165850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.165850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.082255 (E_RNA) where: Base-Base interactions energy: -1783.569 where: short stacking energy: -795.385 Base-Backbone interact. energy: -1.614 local terms energy: -806.899026 where: bonds (distance) C4'-P energy: -143.830 bonds (distance) P-C4' energy: -147.063 flat angles C4'-P-C4' energy: -165.681 flat angles P-C4'-P energy: -114.335 tors. eta vs tors. theta energy: -235.990 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2478.505813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.505813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.947293 (E_RNA) where: Base-Base interactions energy: -1736.630 where: short stacking energy: -757.127 Base-Backbone interact. energy: -2.506 local terms energy: -744.811387 where: bonds (distance) C4'-P energy: -130.141 bonds (distance) P-C4' energy: -123.522 flat angles C4'-P-C4' energy: -162.715 flat angles P-C4'-P energy: -105.692 tors. eta vs tors. theta energy: -222.742 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2425.574079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.574079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.488956 (E_RNA) where: Base-Base interactions energy: -1691.969 where: short stacking energy: -703.310 Base-Backbone interact. energy: -1.513 local terms energy: -740.006920 where: bonds (distance) C4'-P energy: -125.662 bonds (distance) P-C4' energy: -137.729 flat angles C4'-P-C4' energy: -161.725 flat angles P-C4'-P energy: -104.336 tors. eta vs tors. theta energy: -210.554 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2278.472316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.472316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.880795 (E_RNA) where: Base-Base interactions energy: -1580.462 where: short stacking energy: -678.600 Base-Backbone interact. energy: -1.835 local terms energy: -700.584320 where: bonds (distance) C4'-P energy: -134.547 bonds (distance) P-C4' energy: -134.494 flat angles C4'-P-C4' energy: -152.581 flat angles P-C4'-P energy: -87.232 tors. eta vs tors. theta energy: -191.731 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2224.928099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.928099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.011337 (E_RNA) where: Base-Base interactions energy: -1581.799 where: short stacking energy: -669.293 Base-Backbone interact. energy: -0.627 local terms energy: -646.585583 where: bonds (distance) C4'-P energy: -112.246 bonds (distance) P-C4' energy: -127.176 flat angles C4'-P-C4' energy: -144.491 flat angles P-C4'-P energy: -76.189 tors. eta vs tors. theta energy: -186.484 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2163.430024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.430024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.110882 (E_RNA) where: Base-Base interactions energy: -1503.698 where: short stacking energy: -621.097 Base-Backbone interact. energy: -1.091 local terms energy: -664.321767 where: bonds (distance) C4'-P energy: -126.554 bonds (distance) P-C4' energy: -123.086 flat angles C4'-P-C4' energy: -145.140 flat angles P-C4'-P energy: -92.325 tors. eta vs tors. theta energy: -177.217 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2053.511978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.511978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.285186 (E_RNA) where: Base-Base interactions energy: -1442.687 where: short stacking energy: -586.240 Base-Backbone interact. energy: 1.594 local terms energy: -616.191505 where: bonds (distance) C4'-P energy: -118.936 bonds (distance) P-C4' energy: -135.381 flat angles C4'-P-C4' energy: -138.840 flat angles P-C4'-P energy: -80.035 tors. eta vs tors. theta energy: -142.999 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1938.243700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.243700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.209550 (E_RNA) where: Base-Base interactions energy: -1365.874 where: short stacking energy: -534.930 Base-Backbone interact. energy: -2.464 local terms energy: -581.871766 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -116.529 flat angles C4'-P-C4' energy: -122.655 flat angles P-C4'-P energy: -97.974 tors. eta vs tors. theta energy: -130.980 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2751.598930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.598930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.158473 (E_RNA) where: Base-Base interactions energy: -1907.437 where: short stacking energy: -826.940 Base-Backbone interact. energy: -6.489 local terms energy: -844.232553 where: bonds (distance) C4'-P energy: -144.931 bonds (distance) P-C4' energy: -155.631 flat angles C4'-P-C4' energy: -172.580 flat angles P-C4'-P energy: -117.950 tors. eta vs tors. theta energy: -253.141 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2687.530135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.530135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.663782 (E_RNA) where: Base-Base interactions energy: -1873.317 where: short stacking energy: -782.558 Base-Backbone interact. energy: -0.364 local terms energy: -815.982618 where: bonds (distance) C4'-P energy: -154.712 bonds (distance) P-C4' energy: -129.409 flat angles C4'-P-C4' energy: -168.344 flat angles P-C4'-P energy: -130.075 tors. eta vs tors. theta energy: -233.443 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2564.276075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.276075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.596914 (E_RNA) where: Base-Base interactions energy: -1776.093 where: short stacking energy: -778.029 Base-Backbone interact. energy: 1.914 local terms energy: -793.417616 where: bonds (distance) C4'-P energy: -140.846 bonds (distance) P-C4' energy: -146.553 flat angles C4'-P-C4' energy: -164.736 flat angles P-C4'-P energy: -107.580 tors. eta vs tors. theta energy: -233.703 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2467.785026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.785026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.019460 (E_RNA) where: Base-Base interactions energy: -1713.970 where: short stacking energy: -728.670 Base-Backbone interact. energy: -1.702 local terms energy: -757.347448 where: bonds (distance) C4'-P energy: -145.565 bonds (distance) P-C4' energy: -135.911 flat angles C4'-P-C4' energy: -162.734 flat angles P-C4'-P energy: -110.229 tors. eta vs tors. theta energy: -202.909 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2431.527551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.527551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.984998 (E_RNA) where: Base-Base interactions energy: -1688.554 where: short stacking energy: -726.649 Base-Backbone interact. energy: -1.143 local terms energy: -744.288466 where: bonds (distance) C4'-P energy: -124.794 bonds (distance) P-C4' energy: -135.769 flat angles C4'-P-C4' energy: -179.146 flat angles P-C4'-P energy: -91.808 tors. eta vs tors. theta energy: -212.770 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2301.847548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.847548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.849387 (E_RNA) where: Base-Base interactions energy: -1584.087 where: short stacking energy: -647.089 Base-Backbone interact. energy: -5.332 local terms energy: -715.430395 where: bonds (distance) C4'-P energy: -137.774 bonds (distance) P-C4' energy: -147.915 flat angles C4'-P-C4' energy: -146.340 flat angles P-C4'-P energy: -91.402 tors. eta vs tors. theta energy: -191.998 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2162.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.480497 (E_RNA) where: Base-Base interactions energy: -1499.797 where: short stacking energy: -607.792 Base-Backbone interact. energy: -2.545 local terms energy: -667.138687 where: bonds (distance) C4'-P energy: -105.956 bonds (distance) P-C4' energy: -141.375 flat angles C4'-P-C4' energy: -149.315 flat angles P-C4'-P energy: -101.536 tors. eta vs tors. theta energy: -168.957 Dist. restrs. and SS energy: 7.461 (S_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: -2143.331749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.331749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.201876 (E_RNA) where: Base-Base interactions energy: -1507.182 where: short stacking energy: -622.074 Base-Backbone interact. energy: -1.061 local terms energy: -638.958559 where: bonds (distance) C4'-P energy: -125.925 bonds (distance) P-C4' energy: -110.098 flat angles C4'-P-C4' energy: -132.348 flat angles P-C4'-P energy: -86.756 tors. eta vs tors. theta energy: -183.832 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1957.488318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.488318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.417671 (E_RNA) where: Base-Base interactions energy: -1400.181 where: short stacking energy: -554.046 Base-Backbone interact. energy: 0.964 local terms energy: -572.200946 where: bonds (distance) C4'-P energy: -124.258 bonds (distance) P-C4' energy: -112.433 flat angles C4'-P-C4' energy: -129.258 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -135.783 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1930.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.693706 (E_RNA) where: Base-Base interactions energy: -1374.470 where: short stacking energy: -552.678 Base-Backbone interact. energy: -1.469 local terms energy: -560.754881 where: bonds (distance) C4'-P energy: -108.624 bonds (distance) P-C4' energy: -115.469 flat angles C4'-P-C4' energy: -121.787 flat angles P-C4'-P energy: -62.944 tors. eta vs tors. theta energy: -151.931 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2777.955222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.955222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.767105 (E_RNA) where: Base-Base interactions energy: -1898.160 where: short stacking energy: -833.112 Base-Backbone interact. energy: -4.750 local terms energy: -879.857241 where: bonds (distance) C4'-P energy: -157.175 bonds (distance) P-C4' energy: -163.814 flat angles C4'-P-C4' energy: -182.583 flat angles P-C4'-P energy: -114.871 tors. eta vs tors. theta energy: -261.414 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2642.854476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.854476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.149519 (E_RNA) where: Base-Base interactions energy: -1845.189 where: short stacking energy: -766.328 Base-Backbone interact. energy: 0.200 local terms energy: -801.159945 where: bonds (distance) C4'-P energy: -158.592 bonds (distance) P-C4' energy: -133.902 flat angles C4'-P-C4' energy: -177.657 flat angles P-C4'-P energy: -113.034 tors. eta vs tors. theta energy: -217.975 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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2558.748846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.748846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.774688 (E_RNA) where: Base-Base interactions energy: -1751.846 where: short stacking energy: -750.500 Base-Backbone interact. energy: -0.217 local terms energy: -808.711597 where: bonds (distance) C4'-P energy: -161.196 bonds (distance) P-C4' energy: -139.167 flat angles C4'-P-C4' energy: -168.560 flat angles P-C4'-P energy: -117.766 tors. eta vs tors. theta energy: -222.023 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2533.097089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.097089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.470826 (E_RNA) where: Base-Base interactions energy: -1742.824 where: short stacking energy: -713.779 Base-Backbone interact. energy: -5.387 local terms energy: -788.260244 where: bonds (distance) C4'-P energy: -148.888 bonds (distance) P-C4' energy: -144.840 flat angles C4'-P-C4' energy: -162.620 flat angles P-C4'-P energy: -114.988 tors. eta vs tors. theta energy: -216.925 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2404.871094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.871094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.030885 (E_RNA) where: Base-Base interactions energy: -1660.502 where: short stacking energy: -695.479 Base-Backbone interact. energy: -5.398 local terms energy: -741.130830 where: bonds (distance) C4'-P energy: -133.033 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -164.328 flat angles P-C4'-P energy: -98.538 tors. eta vs tors. theta energy: -204.899 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2280.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.243958 (E_RNA) where: Base-Base interactions energy: -1611.001 where: short stacking energy: -670.623 Base-Backbone interact. energy: -2.346 local terms energy: -670.896762 where: bonds (distance) C4'-P energy: -131.327 bonds (distance) P-C4' energy: -139.535 flat angles C4'-P-C4' energy: -133.809 flat angles P-C4'-P energy: -92.915 tors. eta vs tors. theta energy: -173.311 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2228.062730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.062730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.597684 (E_RNA) where: Base-Base interactions energy: -1544.656 where: short stacking energy: -646.172 Base-Backbone interact. energy: 9.797 local terms energy: -695.738628 where: bonds (distance) C4'-P energy: -132.039 bonds (distance) P-C4' energy: -140.099 flat angles C4'-P-C4' energy: -159.445 flat angles P-C4'-P energy: -76.153 tors. eta vs tors. theta energy: -188.002 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2125.617633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.617633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.899761 (E_RNA) where: Base-Base interactions energy: -1498.246 where: short stacking energy: -631.245 Base-Backbone interact. energy: 1.055 local terms energy: -633.708406 where: bonds (distance) C4'-P energy: -119.820 bonds (distance) P-C4' energy: -118.433 flat angles C4'-P-C4' energy: -139.828 flat angles P-C4'-P energy: -76.606 tors. eta vs tors. theta energy: -179.021 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2021.961127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.961127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.653911 (E_RNA) where: Base-Base interactions energy: -1428.504 where: short stacking energy: -584.146 Base-Backbone interact. energy: -4.481 local terms energy: -594.669101 where: bonds (distance) C4'-P energy: -102.535 bonds (distance) P-C4' energy: -125.355 flat angles C4'-P-C4' energy: -141.619 flat angles P-C4'-P energy: -74.988 tors. eta vs tors. theta energy: -150.172 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1915.329218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.329218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.426878 (E_RNA) where: Base-Base interactions energy: -1357.418 where: short stacking energy: -540.177 Base-Backbone interact. energy: -1.576 local terms energy: -565.433163 where: bonds (distance) C4'-P energy: -114.183 bonds (distance) P-C4' energy: -118.905 flat angles C4'-P-C4' energy: -130.857 flat angles P-C4'-P energy: -75.812 tors. eta vs tors. theta energy: -125.676 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2774.301371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.301371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.680351 (E_RNA) where: Base-Base interactions energy: -1912.157 where: short stacking energy: -831.585 Base-Backbone interact. energy: -5.716 local terms energy: -862.806875 where: bonds (distance) C4'-P energy: -146.873 bonds (distance) P-C4' energy: -151.207 flat angles C4'-P-C4' energy: -182.279 flat angles P-C4'-P energy: -114.391 tors. eta vs tors. theta energy: -268.057 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2697.336730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.336730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.755297 (E_RNA) where: Base-Base interactions energy: -1852.870 where: short stacking energy: -804.542 Base-Backbone interact. energy: -4.476 local terms energy: -842.409041 where: bonds (distance) C4'-P energy: -144.731 bonds (distance) P-C4' energy: -147.530 flat angles C4'-P-C4' energy: -180.891 flat angles P-C4'-P energy: -124.804 tors. eta vs tors. theta energy: -244.453 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2553.295320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.295320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.195284 (E_RNA) where: Base-Base interactions energy: -1761.070 where: short stacking energy: -736.440 Base-Backbone interact. energy: -3.088 local terms energy: -792.037013 where: bonds (distance) C4'-P energy: -150.856 bonds (distance) P-C4' energy: -147.052 flat angles C4'-P-C4' energy: -162.767 flat angles P-C4'-P energy: -110.014 tors. eta vs tors. theta energy: -221.348 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2502.486338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.486338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.849446 (E_RNA) where: Base-Base interactions energy: -1743.960 where: short stacking energy: -741.226 Base-Backbone interact. energy: -4.011 local terms energy: -756.877599 where: bonds (distance) C4'-P energy: -126.655 bonds (distance) P-C4' energy: -136.989 flat angles C4'-P-C4' energy: -169.753 flat angles P-C4'-P energy: -112.842 tors. eta vs tors. theta energy: -210.638 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2394.178174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.178174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.080243 (E_RNA) where: Base-Base interactions energy: -1656.036 where: short stacking energy: -680.932 Base-Backbone interact. energy: -1.208 local terms energy: -739.836077 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -135.636 flat angles C4'-P-C4' energy: -161.303 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -200.333 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2289.702865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.702865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.674251 (E_RNA) where: Base-Base interactions energy: -1579.668 where: short stacking energy: -663.117 Base-Backbone interact. energy: -0.233 local terms energy: -711.772560 where: bonds (distance) C4'-P energy: -126.829 bonds (distance) P-C4' energy: -125.147 flat angles C4'-P-C4' energy: -159.332 flat angles P-C4'-P energy: -102.321 tors. eta vs tors. theta energy: -198.143 Dist. restrs. and SS energy: 1.971 (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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2181.730260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.730260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.745693 (E_RNA) where: Base-Base interactions energy: -1533.383 where: short stacking energy: -627.218 Base-Backbone interact. energy: 2.085 local terms energy: -655.447411 where: bonds (distance) C4'-P energy: -114.178 bonds (distance) P-C4' energy: -123.604 flat angles C4'-P-C4' energy: -141.467 flat angles P-C4'-P energy: -96.271 tors. eta vs tors. theta energy: -179.926 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2144.081012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.081012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.219691 (E_RNA) where: Base-Base interactions energy: -1520.946 where: short stacking energy: -613.453 Base-Backbone interact. energy: 2.536 local terms energy: -633.809238 where: bonds (distance) C4'-P energy: -110.215 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -146.370 flat angles P-C4'-P energy: -79.698 tors. eta vs tors. theta energy: -175.940 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1999.653164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.653164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.349960 (E_RNA) where: Base-Base interactions energy: -1388.033 where: short stacking energy: -542.997 Base-Backbone interact. energy: -2.070 local terms energy: -614.247154 where: bonds (distance) C4'-P energy: -107.717 bonds (distance) P-C4' energy: -128.261 flat angles C4'-P-C4' energy: -156.087 flat angles P-C4'-P energy: -78.958 tors. eta vs tors. theta energy: -143.224 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1918.497432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.497432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.413812 (E_RNA) where: Base-Base interactions energy: -1366.260 where: short stacking energy: -571.594 Base-Backbone interact. energy: 4.512 local terms energy: -563.665748 where: bonds (distance) C4'-P energy: -109.063 bonds (distance) P-C4' energy: -109.463 flat angles C4'-P-C4' energy: -133.295 flat angles P-C4'-P energy: -76.593 tors. eta vs tors. theta energy: -135.252 Dist. restrs. and SS energy: 6.916 (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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2770.227337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.227337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.847461 (E_RNA) where: Base-Base interactions energy: -1931.232 where: short stacking energy: -829.864 Base-Backbone interact. energy: -2.601 local terms energy: -841.014675 where: bonds (distance) C4'-P energy: -143.196 bonds (distance) P-C4' energy: -149.256 flat angles C4'-P-C4' energy: -179.838 flat angles P-C4'-P energy: -112.060 tors. eta vs tors. theta energy: -256.665 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2688.300350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.114131 (E_RNA) where: Base-Base interactions energy: -1893.783 where: short stacking energy: -797.437 Base-Backbone interact. energy: -5.118 local terms energy: -791.213848 where: bonds (distance) C4'-P energy: -149.663 bonds (distance) P-C4' energy: -139.795 flat angles C4'-P-C4' energy: -165.887 flat angles P-C4'-P energy: -108.346 tors. eta vs tors. theta energy: -227.522 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2524.514272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.514272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.515500 (E_RNA) where: Base-Base interactions energy: -1753.589 where: short stacking energy: -755.861 Base-Backbone interact. energy: 0.286 local terms energy: -774.212894 where: bonds (distance) C4'-P energy: -148.350 bonds (distance) P-C4' energy: -138.115 flat angles C4'-P-C4' energy: -160.645 flat angles P-C4'-P energy: -108.288 tors. eta vs tors. theta energy: -218.814 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2490.062176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.062176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.985499 (E_RNA) where: Base-Base interactions energy: -1717.512 where: short stacking energy: -745.840 Base-Backbone interact. energy: -5.907 local terms energy: -769.566891 where: bonds (distance) C4'-P energy: -141.097 bonds (distance) P-C4' energy: -136.513 flat angles C4'-P-C4' energy: -165.121 flat angles P-C4'-P energy: -105.151 tors. eta vs tors. theta energy: -221.686 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2392.844146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.844146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.787847 (E_RNA) where: Base-Base interactions energy: -1654.564 where: short stacking energy: -698.294 Base-Backbone interact. energy: -3.713 local terms energy: -736.510433 where: bonds (distance) C4'-P energy: -135.458 bonds (distance) P-C4' energy: -136.989 flat angles C4'-P-C4' energy: -160.604 flat angles P-C4'-P energy: -97.103 tors. eta vs tors. theta energy: -206.356 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2302.999347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.999347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.248585 (E_RNA) where: Base-Base interactions energy: -1609.476 where: short stacking energy: -644.180 Base-Backbone interact. energy: 3.680 local terms energy: -699.452167 where: bonds (distance) C4'-P energy: -142.607 bonds (distance) P-C4' energy: -131.006 flat angles C4'-P-C4' energy: -149.800 flat angles P-C4'-P energy: -85.678 tors. eta vs tors. theta energy: -190.361 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2178.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.116683 (E_RNA) where: Base-Base interactions energy: -1508.681 where: short stacking energy: -621.508 Base-Backbone interact. energy: 0.847 local terms energy: -672.282928 where: bonds (distance) C4'-P energy: -128.698 bonds (distance) P-C4' energy: -125.053 flat angles C4'-P-C4' energy: -143.554 flat angles P-C4'-P energy: -105.730 tors. eta vs tors. theta energy: -169.248 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2140.032621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.032621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.877721 (E_RNA) where: Base-Base interactions energy: -1478.860 where: short stacking energy: -612.266 Base-Backbone interact. energy: -4.802 local terms energy: -661.215615 where: bonds (distance) C4'-P energy: -113.927 bonds (distance) P-C4' energy: -131.696 flat angles C4'-P-C4' energy: -137.865 flat angles P-C4'-P energy: -98.902 tors. eta vs tors. theta energy: -178.826 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1935.053622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.053622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.317120 (E_RNA) where: Base-Base interactions energy: -1353.124 where: short stacking energy: -525.888 Base-Backbone interact. energy: -0.227 local terms energy: -588.965531 where: bonds (distance) C4'-P energy: -116.601 bonds (distance) P-C4' energy: -132.109 flat angles C4'-P-C4' energy: -127.140 flat angles P-C4'-P energy: -86.548 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1878.134554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.134554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.562484 (E_RNA) where: Base-Base interactions energy: -1296.378 where: short stacking energy: -514.948 Base-Backbone interact. energy: -3.579 local terms energy: -587.605397 where: bonds (distance) C4'-P energy: -130.149 bonds (distance) P-C4' energy: -116.317 flat angles C4'-P-C4' energy: -139.599 flat angles P-C4'-P energy: -72.284 tors. eta vs tors. theta energy: -129.257 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2765.754841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.754841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.133968 (E_RNA) where: Base-Base interactions energy: -1889.255 where: short stacking energy: -825.259 Base-Backbone interact. energy: -3.141 local terms energy: -877.737836 where: bonds (distance) C4'-P energy: -167.557 bonds (distance) P-C4' energy: -153.762 flat angles C4'-P-C4' energy: -178.547 flat angles P-C4'-P energy: -121.288 tors. eta vs tors. theta energy: -256.584 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2681.954163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.954163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.347976 (E_RNA) where: Base-Base interactions energy: -1845.490 where: short stacking energy: -788.372 Base-Backbone interact. energy: -5.286 local terms energy: -833.571796 where: bonds (distance) C4'-P energy: -154.297 bonds (distance) P-C4' energy: -154.456 flat angles C4'-P-C4' energy: -178.049 flat angles P-C4'-P energy: -103.152 tors. eta vs tors. theta energy: -243.618 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2541.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.288814 (E_RNA) where: Base-Base interactions energy: -1789.308 where: short stacking energy: -761.771 Base-Backbone interact. energy: 1.671 local terms energy: -757.652000 where: bonds (distance) C4'-P energy: -126.899 bonds (distance) P-C4' energy: -143.608 flat angles C4'-P-C4' energy: -164.636 flat angles P-C4'-P energy: -113.739 tors. eta vs tors. theta energy: -208.770 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2437.896992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.896992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.836854 (E_RNA) where: Base-Base interactions energy: -1699.181 where: short stacking energy: -713.270 Base-Backbone interact. energy: -1.870 local terms energy: -739.785471 where: bonds (distance) C4'-P energy: -145.251 bonds (distance) P-C4' energy: -124.107 flat angles C4'-P-C4' energy: -168.843 flat angles P-C4'-P energy: -96.795 tors. eta vs tors. theta energy: -204.790 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2359.753866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.753866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.083782 (E_RNA) where: Base-Base interactions energy: -1644.383 where: short stacking energy: -663.188 Base-Backbone interact. energy: -1.403 local terms energy: -716.297892 where: bonds (distance) C4'-P energy: -114.614 bonds (distance) P-C4' energy: -128.016 flat angles C4'-P-C4' energy: -170.937 flat angles P-C4'-P energy: -106.766 tors. eta vs tors. theta energy: -195.964 Dist. restrs. and SS energy: 2.330 (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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2287.174682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.174682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.718852 (E_RNA) where: Base-Base interactions energy: -1571.986 where: short stacking energy: -641.336 Base-Backbone interact. energy: -3.216 local terms energy: -716.517218 where: bonds (distance) C4'-P energy: -137.844 bonds (distance) P-C4' energy: -135.855 flat angles C4'-P-C4' energy: -147.837 flat angles P-C4'-P energy: -107.682 tors. eta vs tors. theta energy: -187.298 Dist. restrs. and SS energy: 4.544 (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: 239 Temperature: 1.200000 Total energy: -2148.208272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.208272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.325214 (E_RNA) where: Base-Base interactions energy: -1516.828 where: short stacking energy: -624.648 Base-Backbone interact. energy: 0.803 local terms energy: -635.300949 where: bonds (distance) C4'-P energy: -116.521 bonds (distance) P-C4' energy: -116.595 flat angles C4'-P-C4' energy: -148.185 flat angles P-C4'-P energy: -92.886 tors. eta vs tors. theta energy: -161.114 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2127.845107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.845107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.623938 (E_RNA) where: Base-Base interactions energy: -1482.710 where: short stacking energy: -598.546 Base-Backbone interact. energy: 1.404 local terms energy: -649.317825 where: bonds (distance) C4'-P energy: -123.311 bonds (distance) P-C4' energy: -112.446 flat angles C4'-P-C4' energy: -155.408 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -175.246 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2001.379737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.379737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.684240 (E_RNA) where: Base-Base interactions energy: -1394.445 where: short stacking energy: -586.321 Base-Backbone interact. energy: 0.574 local terms energy: -613.812699 where: bonds (distance) C4'-P energy: -108.946 bonds (distance) P-C4' energy: -118.873 flat angles C4'-P-C4' energy: -141.337 flat angles P-C4'-P energy: -98.143 tors. eta vs tors. theta energy: -146.514 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1864.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.995283 (E_RNA) where: Base-Base interactions energy: -1299.402 where: short stacking energy: -525.426 Base-Backbone interact. energy: 1.468 local terms energy: -573.061625 where: bonds (distance) C4'-P energy: -128.001 bonds (distance) P-C4' energy: -114.617 flat angles C4'-P-C4' energy: -128.467 flat angles P-C4'-P energy: -71.992 tors. eta vs tors. theta energy: -129.986 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2745.903655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.903655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.323178 (E_RNA) where: Base-Base interactions energy: -1870.328 where: short stacking energy: -812.693 Base-Backbone interact. energy: -6.152 local terms energy: -872.843023 where: bonds (distance) C4'-P energy: -158.628 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -187.394 flat angles P-C4'-P energy: -112.682 tors. eta vs tors. theta energy: -252.207 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2672.933393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.933393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.868027 (E_RNA) where: Base-Base interactions energy: -1847.975 where: short stacking energy: -782.623 Base-Backbone interact. energy: -4.498 local terms energy: -823.395328 where: bonds (distance) C4'-P energy: -139.899 bonds (distance) P-C4' energy: -165.103 flat angles C4'-P-C4' energy: -170.178 flat angles P-C4'-P energy: -114.578 tors. eta vs tors. theta energy: -233.638 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2580.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.688001 (E_RNA) where: Base-Base interactions energy: -1806.723 where: short stacking energy: -769.840 Base-Backbone interact. energy: -3.185 local terms energy: -771.779856 where: bonds (distance) C4'-P energy: -142.819 bonds (distance) P-C4' energy: -138.411 flat angles C4'-P-C4' energy: -161.850 flat angles P-C4'-P energy: -97.163 tors. eta vs tors. theta energy: -231.536 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2471.846375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.846375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.390252 (E_RNA) where: Base-Base interactions energy: -1717.625 where: short stacking energy: -702.278 Base-Backbone interact. energy: -1.847 local terms energy: -753.917821 where: bonds (distance) C4'-P energy: -136.517 bonds (distance) P-C4' energy: -143.409 flat angles C4'-P-C4' energy: -158.947 flat angles P-C4'-P energy: -104.524 tors. eta vs tors. theta energy: -210.520 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2372.967561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.967561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.661078 (E_RNA) where: Base-Base interactions energy: -1643.091 where: short stacking energy: -691.315 Base-Backbone interact. energy: -2.777 local terms energy: -729.792722 where: bonds (distance) C4'-P energy: -126.144 bonds (distance) P-C4' energy: -131.133 flat angles C4'-P-C4' energy: -150.880 flat angles P-C4'-P energy: -103.331 tors. eta vs tors. theta energy: -218.305 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2289.614245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.614245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.540376 (E_RNA) where: Base-Base interactions energy: -1604.463 where: short stacking energy: -658.824 Base-Backbone interact. energy: -2.616 local terms energy: -687.460527 where: bonds (distance) C4'-P energy: -107.413 bonds (distance) P-C4' energy: -129.998 flat angles C4'-P-C4' energy: -163.714 flat angles P-C4'-P energy: -96.931 tors. eta vs tors. theta energy: -189.404 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2158.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.873954 (E_RNA) where: Base-Base interactions energy: -1485.368 where: short stacking energy: -615.242 Base-Backbone interact. energy: -2.366 local terms energy: -673.140218 where: bonds (distance) C4'-P energy: -131.604 bonds (distance) P-C4' energy: -135.200 flat angles C4'-P-C4' energy: -149.911 flat angles P-C4'-P energy: -87.699 tors. eta vs tors. theta energy: -168.727 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2168.233837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.233837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.241030 (E_RNA) where: Base-Base interactions energy: -1543.330 where: short stacking energy: -626.618 Base-Backbone interact. energy: 5.849 local terms energy: -633.760136 where: bonds (distance) C4'-P energy: -128.223 bonds (distance) P-C4' energy: -96.614 flat angles C4'-P-C4' energy: -148.686 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -175.080 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2022.630658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.630658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.698439 (E_RNA) where: Base-Base interactions energy: -1407.270 where: short stacking energy: -581.638 Base-Backbone interact. energy: -1.249 local terms energy: -620.178940 where: bonds (distance) C4'-P energy: -120.088 bonds (distance) P-C4' energy: -135.405 flat angles C4'-P-C4' energy: -135.068 flat angles P-C4'-P energy: -79.804 tors. eta vs tors. theta energy: -149.813 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1891.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.518086 (E_RNA) where: Base-Base interactions energy: -1336.275 where: short stacking energy: -509.114 Base-Backbone interact. energy: -3.317 local terms energy: -559.926282 where: bonds (distance) C4'-P energy: -113.000 bonds (distance) P-C4' energy: -103.284 flat angles C4'-P-C4' energy: -130.729 flat angles P-C4'-P energy: -77.501 tors. eta vs tors. theta energy: -135.411 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2726.175062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.175062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.151600 (E_RNA) where: Base-Base interactions energy: -1876.024 where: short stacking energy: -838.584 Base-Backbone interact. energy: 0.986 local terms energy: -856.113262 where: bonds (distance) C4'-P energy: -152.814 bonds (distance) P-C4' energy: -150.164 flat angles C4'-P-C4' energy: -180.824 flat angles P-C4'-P energy: -122.054 tors. eta vs tors. theta energy: -250.257 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: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2699.800292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.800292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.720237 (E_RNA) where: Base-Base interactions energy: -1898.812 where: short stacking energy: -802.590 Base-Backbone interact. energy: 0.404 local terms energy: -803.311975 where: bonds (distance) C4'-P energy: -146.786 bonds (distance) P-C4' energy: -130.997 flat angles C4'-P-C4' energy: -185.085 flat angles P-C4'-P energy: -111.750 tors. eta vs tors. theta energy: -228.695 Dist. restrs. and SS energy: 1.920 (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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2585.121001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.121001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.833274 (E_RNA) where: Base-Base interactions energy: -1812.397 where: short stacking energy: -760.966 Base-Backbone interact. energy: -3.906 local terms energy: -771.530779 where: bonds (distance) C4'-P energy: -137.939 bonds (distance) P-C4' energy: -135.127 flat angles C4'-P-C4' energy: -162.573 flat angles P-C4'-P energy: -109.899 tors. eta vs tors. theta energy: -225.993 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2455.611854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.611854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.968255 (E_RNA) where: Base-Base interactions energy: -1707.531 where: short stacking energy: -744.000 Base-Backbone interact. energy: -3.632 local terms energy: -746.805397 where: bonds (distance) C4'-P energy: -127.543 bonds (distance) P-C4' energy: -145.766 flat angles C4'-P-C4' energy: -162.836 flat angles P-C4'-P energy: -97.072 tors. eta vs tors. theta energy: -213.588 Dist. restrs. and SS energy: 2.356 (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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2377.337166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.337166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.896590 (E_RNA) where: Base-Base interactions energy: -1648.609 where: short stacking energy: -700.274 Base-Backbone interact. energy: -2.429 local terms energy: -729.858740 where: bonds (distance) C4'-P energy: -137.442 bonds (distance) P-C4' energy: -123.837 flat angles C4'-P-C4' energy: -157.127 flat angles P-C4'-P energy: -99.016 tors. eta vs tors. theta energy: -212.436 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2323.108090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.108090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.514494 (E_RNA) where: Base-Base interactions energy: -1615.649 where: short stacking energy: -655.285 Base-Backbone interact. energy: -1.305 local terms energy: -712.560773 where: bonds (distance) C4'-P energy: -145.601 bonds (distance) P-C4' energy: -132.721 flat angles C4'-P-C4' energy: -129.049 flat angles P-C4'-P energy: -109.819 tors. eta vs tors. theta energy: -195.371 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2193.285076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.285076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.423984 (E_RNA) where: Base-Base interactions energy: -1480.773 where: short stacking energy: -604.734 Base-Backbone interact. energy: -0.155 local terms energy: -717.495275 where: bonds (distance) C4'-P energy: -126.164 bonds (distance) P-C4' energy: -152.260 flat angles C4'-P-C4' energy: -183.147 flat angles P-C4'-P energy: -92.616 tors. eta vs tors. theta energy: -163.308 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2101.867611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.867611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.007118 (E_RNA) where: Base-Base interactions energy: -1445.869 where: short stacking energy: -568.652 Base-Backbone interact. energy: -3.160 local terms energy: -657.978147 where: bonds (distance) C4'-P energy: -120.158 bonds (distance) P-C4' energy: -122.450 flat angles C4'-P-C4' energy: -147.063 flat angles P-C4'-P energy: -93.510 tors. eta vs tors. theta energy: -174.797 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2004.521029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.521029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.276973 (E_RNA) where: Base-Base interactions energy: -1419.067 where: short stacking energy: -553.853 Base-Backbone interact. energy: 1.242 local terms energy: -595.451927 where: bonds (distance) C4'-P energy: -116.043 bonds (distance) P-C4' energy: -121.469 flat angles C4'-P-C4' energy: -120.937 flat angles P-C4'-P energy: -88.816 tors. eta vs tors. theta energy: -148.187 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1963.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.284586 (E_RNA) where: Base-Base interactions energy: -1331.308 where: short stacking energy: -525.796 Base-Backbone interact. energy: 0.982 local terms energy: -636.958313 where: bonds (distance) C4'-P energy: -128.629 bonds (distance) P-C4' energy: -116.884 flat angles C4'-P-C4' energy: -141.078 flat angles P-C4'-P energy: -99.452 tors. eta vs tors. theta energy: -150.916 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2727.988395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.988395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.653226 (E_RNA) where: Base-Base interactions energy: -1903.296 where: short stacking energy: -835.843 Base-Backbone interact. energy: -2.109 local terms energy: -829.247888 where: bonds (distance) C4'-P energy: -149.709 bonds (distance) P-C4' energy: -145.988 flat angles C4'-P-C4' energy: -172.663 flat angles P-C4'-P energy: -121.311 tors. eta vs tors. theta energy: -239.578 Dist. restrs. and SS energy: 6.665 (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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2687.787204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.787204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.976906 (E_RNA) where: Base-Base interactions energy: -1886.227 where: short stacking energy: -796.667 Base-Backbone interact. energy: -3.055 local terms energy: -800.695373 where: bonds (distance) C4'-P energy: -142.549 bonds (distance) P-C4' energy: -139.987 flat angles C4'-P-C4' energy: -161.210 flat angles P-C4'-P energy: -124.056 tors. eta vs tors. theta energy: -232.893 Dist. restrs. and SS energy: 2.190 (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: 242 Temperature: 1.000000 Total energy: -2578.884031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.884031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.099225 (E_RNA) where: Base-Base interactions energy: -1780.503 where: short stacking energy: -741.593 Base-Backbone interact. energy: -2.284 local terms energy: -799.311782 where: bonds (distance) C4'-P energy: -147.444 bonds (distance) P-C4' energy: -141.728 flat angles C4'-P-C4' energy: -159.867 flat angles P-C4'-P energy: -128.182 tors. eta vs tors. theta energy: -222.091 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: 242 Temperature: 1.050000 Total energy: -2458.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.721014 (E_RNA) where: Base-Base interactions energy: -1703.553 where: short stacking energy: -726.571 Base-Backbone interact. energy: -1.829 local terms energy: -757.338857 where: bonds (distance) C4'-P energy: -132.726 bonds (distance) P-C4' energy: -120.566 flat angles C4'-P-C4' energy: -170.663 flat angles P-C4'-P energy: -116.673 tors. eta vs tors. theta energy: -216.710 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2438.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.832694 (E_RNA) where: Base-Base interactions energy: -1666.470 where: short stacking energy: -741.367 Base-Backbone interact. energy: -1.322 local terms energy: -773.040757 where: bonds (distance) C4'-P energy: -145.999 bonds (distance) P-C4' energy: -119.216 flat angles C4'-P-C4' energy: -168.331 flat angles P-C4'-P energy: -121.125 tors. eta vs tors. theta energy: -218.368 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2326.941535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.941535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.999576 (E_RNA) where: Base-Base interactions energy: -1595.961 where: short stacking energy: -685.613 Base-Backbone interact. energy: -2.466 local terms energy: -731.571916 where: bonds (distance) C4'-P energy: -129.013 bonds (distance) P-C4' energy: -129.695 flat angles C4'-P-C4' energy: -165.663 flat angles P-C4'-P energy: -93.524 tors. eta vs tors. theta energy: -213.677 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2181.900324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.900324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.084920 (E_RNA) where: Base-Base interactions energy: -1539.795 where: short stacking energy: -638.826 Base-Backbone interact. energy: 2.107 local terms energy: -647.397136 where: bonds (distance) C4'-P energy: -125.299 bonds (distance) P-C4' energy: -117.869 flat angles C4'-P-C4' energy: -156.322 flat angles P-C4'-P energy: -83.438 tors. eta vs tors. theta energy: -164.469 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2152.021416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.021416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.861183 (E_RNA) where: Base-Base interactions energy: -1469.349 where: short stacking energy: -615.563 Base-Backbone interact. energy: 1.175 local terms energy: -689.686555 where: bonds (distance) C4'-P energy: -140.328 bonds (distance) P-C4' energy: -143.440 flat angles C4'-P-C4' energy: -138.880 flat angles P-C4'-P energy: -101.733 tors. eta vs tors. theta energy: -165.306 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1978.183648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.183648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.730649 (E_RNA) where: Base-Base interactions energy: -1395.755 where: short stacking energy: -544.732 Base-Backbone interact. energy: 7.230 local terms energy: -595.205727 where: bonds (distance) C4'-P energy: -116.188 bonds (distance) P-C4' energy: -137.132 flat angles C4'-P-C4' energy: -130.969 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -131.954 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1969.539479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.539479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.677510 (E_RNA) where: Base-Base interactions energy: -1400.856 where: short stacking energy: -551.333 Base-Backbone interact. energy: 1.184 local terms energy: -574.005812 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -120.560 flat angles C4'-P-C4' energy: -133.408 flat angles P-C4'-P energy: -75.520 tors. eta vs tors. theta energy: -156.909 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2743.495653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.495653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.254426 (E_RNA) where: Base-Base interactions energy: -1902.847 where: short stacking energy: -806.110 Base-Backbone interact. energy: -1.541 local terms energy: -843.866379 where: bonds (distance) C4'-P energy: -155.543 bonds (distance) P-C4' energy: -152.699 flat angles C4'-P-C4' energy: -171.770 flat angles P-C4'-P energy: -113.438 tors. eta vs tors. theta energy: -250.417 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2694.068405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.068405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.414229 (E_RNA) where: Base-Base interactions energy: -1860.658 where: short stacking energy: -788.520 Base-Backbone interact. energy: -0.789 local terms energy: -836.966957 where: bonds (distance) C4'-P energy: -158.496 bonds (distance) P-C4' energy: -146.459 flat angles C4'-P-C4' energy: -162.799 flat angles P-C4'-P energy: -132.869 tors. eta vs tors. theta energy: -236.345 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2548.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.108319 (E_RNA) where: Base-Base interactions energy: -1785.614 where: short stacking energy: -755.696 Base-Backbone interact. energy: -2.784 local terms energy: -763.710576 where: bonds (distance) C4'-P energy: -133.186 bonds (distance) P-C4' energy: -137.798 flat angles C4'-P-C4' energy: -172.513 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -222.894 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2504.990982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.990982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.963584 (E_RNA) where: Base-Base interactions energy: -1734.474 where: short stacking energy: -743.050 Base-Backbone interact. energy: -1.873 local terms energy: -772.616776 where: bonds (distance) C4'-P energy: -142.817 bonds (distance) P-C4' energy: -120.835 flat angles C4'-P-C4' energy: -168.185 flat angles P-C4'-P energy: -109.473 tors. eta vs tors. theta energy: -231.306 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2374.310834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.310834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.896964 (E_RNA) where: Base-Base interactions energy: -1665.056 where: short stacking energy: -694.716 Base-Backbone interact. energy: -0.242 local terms energy: -710.598505 where: bonds (distance) C4'-P energy: -127.516 bonds (distance) P-C4' energy: -126.265 flat angles C4'-P-C4' energy: -151.716 flat angles P-C4'-P energy: -109.345 tors. eta vs tors. theta energy: -195.756 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2290.190042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.190042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.586001 (E_RNA) where: Base-Base interactions energy: -1599.373 where: short stacking energy: -658.947 Base-Backbone interact. energy: -1.811 local terms energy: -691.401433 where: bonds (distance) C4'-P energy: -126.640 bonds (distance) P-C4' energy: -138.589 flat angles C4'-P-C4' energy: -144.319 flat angles P-C4'-P energy: -83.420 tors. eta vs tors. theta energy: -198.434 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2182.843719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.843719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.596564 (E_RNA) where: Base-Base interactions energy: -1537.353 where: short stacking energy: -623.519 Base-Backbone interact. energy: -0.111 local terms energy: -649.132104 where: bonds (distance) C4'-P energy: -120.516 bonds (distance) P-C4' energy: -117.796 flat angles C4'-P-C4' energy: -144.734 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -172.782 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2159.346837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.346837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.375138 (E_RNA) where: Base-Base interactions energy: -1482.722 where: short stacking energy: -611.601 Base-Backbone interact. energy: 2.110 local terms energy: -682.762834 where: bonds (distance) C4'-P energy: -119.273 bonds (distance) P-C4' energy: -135.395 flat angles C4'-P-C4' energy: -154.344 flat angles P-C4'-P energy: -103.568 tors. eta vs tors. theta energy: -170.183 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1956.072848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.072848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.862875 (E_RNA) where: Base-Base interactions energy: -1356.246 where: short stacking energy: -564.508 Base-Backbone interact. energy: -4.697 local terms energy: -604.919744 where: bonds (distance) C4'-P energy: -125.606 bonds (distance) P-C4' energy: -106.909 flat angles C4'-P-C4' energy: -141.583 flat angles P-C4'-P energy: -84.785 tors. eta vs tors. theta energy: -146.037 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1888.104837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.104837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.641330 (E_RNA) where: Base-Base interactions energy: -1332.524 where: short stacking energy: -469.837 Base-Backbone interact. energy: -0.326 local terms energy: -561.790864 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -143.104 flat angles C4'-P-C4' energy: -109.039 flat angles P-C4'-P energy: -90.591 tors. eta vs tors. theta energy: -113.115 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: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2745.964054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.964054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.309446 (E_RNA) where: Base-Base interactions energy: -1894.424 where: short stacking energy: -832.400 Base-Backbone interact. energy: -2.127 local terms energy: -857.757638 where: bonds (distance) C4'-P energy: -164.632 bonds (distance) P-C4' energy: -143.502 flat angles C4'-P-C4' energy: -177.698 flat angles P-C4'-P energy: -119.195 tors. eta vs tors. theta energy: -252.730 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2696.288111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.288111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.998715 (E_RNA) where: Base-Base interactions energy: -1896.349 where: short stacking energy: -797.260 Base-Backbone interact. energy: -3.860 local terms energy: -799.789780 where: bonds (distance) C4'-P energy: -138.869 bonds (distance) P-C4' energy: -140.433 flat angles C4'-P-C4' energy: -166.856 flat angles P-C4'-P energy: -119.746 tors. eta vs tors. theta energy: -233.886 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2604.115610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.115610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.015642 (E_RNA) where: Base-Base interactions energy: -1778.918 where: short stacking energy: -764.006 Base-Backbone interact. energy: -4.530 local terms energy: -825.567538 where: bonds (distance) C4'-P energy: -146.674 bonds (distance) P-C4' energy: -161.301 flat angles C4'-P-C4' energy: -168.947 flat angles P-C4'-P energy: -122.873 tors. eta vs tors. theta energy: -225.773 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2473.138119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.138119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.190624 (E_RNA) where: Base-Base interactions energy: -1709.512 where: short stacking energy: -714.254 Base-Backbone interact. energy: -4.110 local terms energy: -761.568637 where: bonds (distance) C4'-P energy: -130.772 bonds (distance) P-C4' energy: -135.625 flat angles C4'-P-C4' energy: -156.314 flat angles P-C4'-P energy: -130.376 tors. eta vs tors. theta energy: -208.481 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2379.887531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.887531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.149136 (E_RNA) where: Base-Base interactions energy: -1642.978 where: short stacking energy: -708.593 Base-Backbone interact. energy: -5.087 local terms energy: -734.084094 where: bonds (distance) C4'-P energy: -124.716 bonds (distance) P-C4' energy: -141.482 flat angles C4'-P-C4' energy: -160.436 flat angles P-C4'-P energy: -102.520 tors. eta vs tors. theta energy: -204.930 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2258.191136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.191136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.641649 (E_RNA) where: Base-Base interactions energy: -1544.035 where: short stacking energy: -648.770 Base-Backbone interact. energy: -0.859 local terms energy: -719.747475 where: bonds (distance) C4'-P energy: -129.758 bonds (distance) P-C4' energy: -127.644 flat angles C4'-P-C4' energy: -154.055 flat angles P-C4'-P energy: -121.585 tors. eta vs tors. theta energy: -186.706 Dist. restrs. and SS energy: 6.451 (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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2232.002763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.002763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.708569 (E_RNA) where: Base-Base interactions energy: -1562.040 where: short stacking energy: -639.263 Base-Backbone interact. energy: -4.408 local terms energy: -671.260271 where: bonds (distance) C4'-P energy: -109.256 bonds (distance) P-C4' energy: -135.682 flat angles C4'-P-C4' energy: -156.344 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -183.866 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2134.474990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.474990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.297039 (E_RNA) where: Base-Base interactions energy: -1493.563 where: short stacking energy: -626.023 Base-Backbone interact. energy: -2.284 local terms energy: -643.449395 where: bonds (distance) C4'-P energy: -123.984 bonds (distance) P-C4' energy: -131.749 flat angles C4'-P-C4' energy: -143.172 flat angles P-C4'-P energy: -69.493 tors. eta vs tors. theta energy: -175.053 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1945.842355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.653792 (E_RNA) where: Base-Base interactions energy: -1381.381 where: short stacking energy: -545.443 Base-Backbone interact. energy: -1.857 local terms energy: -569.415844 where: bonds (distance) C4'-P energy: -91.366 bonds (distance) P-C4' energy: -128.028 flat angles C4'-P-C4' energy: -123.523 flat angles P-C4'-P energy: -80.587 tors. eta vs tors. theta energy: -145.912 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1921.556815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.556815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.353802 (E_RNA) where: Base-Base interactions energy: -1350.861 where: short stacking energy: -543.898 Base-Backbone interact. energy: 9.258 local terms energy: -587.750967 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -139.671 flat angles C4'-P-C4' energy: -124.795 flat angles P-C4'-P energy: -85.339 tors. eta vs tors. theta energy: -129.569 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2742.443498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.443498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.698863 (E_RNA) where: Base-Base interactions energy: -1900.306 where: short stacking energy: -810.912 Base-Backbone interact. energy: -3.359 local terms energy: -845.034518 where: bonds (distance) C4'-P energy: -156.272 bonds (distance) P-C4' energy: -132.215 flat angles C4'-P-C4' energy: -187.089 flat angles P-C4'-P energy: -121.836 tors. eta vs tors. theta energy: -247.622 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2697.244644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.244644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.924238 (E_RNA) where: Base-Base interactions energy: -1862.971 where: short stacking energy: -805.454 Base-Backbone interact. energy: -5.419 local terms energy: -832.533990 where: bonds (distance) C4'-P energy: -141.672 bonds (distance) P-C4' energy: -155.867 flat angles C4'-P-C4' energy: -190.492 flat angles P-C4'-P energy: -112.712 tors. eta vs tors. theta energy: -231.791 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2552.274495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.274495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.527240 (E_RNA) where: Base-Base interactions energy: -1777.602 where: short stacking energy: -751.739 Base-Backbone interact. energy: -3.695 local terms energy: -775.230437 where: bonds (distance) C4'-P energy: -126.171 bonds (distance) P-C4' energy: -138.513 flat angles C4'-P-C4' energy: -170.940 flat angles P-C4'-P energy: -123.073 tors. eta vs tors. theta energy: -216.534 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2477.726225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.726225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.517313 (E_RNA) where: Base-Base interactions energy: -1726.846 where: short stacking energy: -757.524 Base-Backbone interact. energy: -2.108 local terms energy: -753.563133 where: bonds (distance) C4'-P energy: -133.267 bonds (distance) P-C4' energy: -127.769 flat angles C4'-P-C4' energy: -163.681 flat angles P-C4'-P energy: -115.673 tors. eta vs tors. theta energy: -213.172 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2367.034284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.034284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.032872 (E_RNA) where: Base-Base interactions energy: -1662.364 where: short stacking energy: -704.673 Base-Backbone interact. energy: -0.412 local terms energy: -707.256650 where: bonds (distance) C4'-P energy: -117.400 bonds (distance) P-C4' energy: -135.926 flat angles C4'-P-C4' energy: -152.088 flat angles P-C4'-P energy: -98.376 tors. eta vs tors. theta energy: -203.467 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2287.910686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.910686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.733090 (E_RNA) where: Base-Base interactions energy: -1589.654 where: short stacking energy: -664.521 Base-Backbone interact. energy: -5.340 local terms energy: -696.739194 where: bonds (distance) C4'-P energy: -127.710 bonds (distance) P-C4' energy: -136.273 flat angles C4'-P-C4' energy: -148.588 flat angles P-C4'-P energy: -105.536 tors. eta vs tors. theta energy: -178.632 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2245.590370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.590370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.849424 (E_RNA) where: Base-Base interactions energy: -1571.633 where: short stacking energy: -639.833 Base-Backbone interact. energy: -0.329 local terms energy: -678.886714 where: bonds (distance) C4'-P energy: -126.239 bonds (distance) P-C4' energy: -131.077 flat angles C4'-P-C4' energy: -148.069 flat angles P-C4'-P energy: -86.629 tors. eta vs tors. theta energy: -186.873 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2205.187398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.187398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.634844 (E_RNA) where: Base-Base interactions energy: -1544.363 where: short stacking energy: -636.228 Base-Backbone interact. energy: -1.594 local terms energy: -663.678595 where: bonds (distance) C4'-P energy: -125.577 bonds (distance) P-C4' energy: -119.741 flat angles C4'-P-C4' energy: -143.968 flat angles P-C4'-P energy: -91.784 tors. eta vs tors. theta energy: -182.609 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1952.169325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.169325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.318413 (E_RNA) where: Base-Base interactions energy: -1372.712 where: short stacking energy: -540.376 Base-Backbone interact. energy: -2.230 local terms energy: -582.376260 where: bonds (distance) C4'-P energy: -102.899 bonds (distance) P-C4' energy: -124.912 flat angles C4'-P-C4' energy: -135.916 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -148.408 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1887.357598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.357598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.720006 (E_RNA) where: Base-Base interactions energy: -1363.760 where: short stacking energy: -539.872 Base-Backbone interact. energy: -6.817 local terms energy: -521.143065 where: bonds (distance) C4'-P energy: -98.445 bonds (distance) P-C4' energy: -107.960 flat angles C4'-P-C4' energy: -114.883 flat angles P-C4'-P energy: -75.485 tors. eta vs tors. theta energy: -124.369 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2711.641031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.641031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.557373 (E_RNA) where: Base-Base interactions energy: -1865.644 where: short stacking energy: -780.597 Base-Backbone interact. energy: -1.624 local terms energy: -848.289431 where: bonds (distance) C4'-P energy: -164.050 bonds (distance) P-C4' energy: -153.472 flat angles C4'-P-C4' energy: -174.880 flat angles P-C4'-P energy: -114.822 tors. eta vs tors. theta energy: -241.065 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2696.144794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.144794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.356562 (E_RNA) where: Base-Base interactions energy: -1877.112 where: short stacking energy: -810.608 Base-Backbone interact. energy: -4.624 local terms energy: -818.621232 where: bonds (distance) C4'-P energy: -128.702 bonds (distance) P-C4' energy: -148.426 flat angles C4'-P-C4' energy: -184.346 flat angles P-C4'-P energy: -112.227 tors. eta vs tors. theta energy: -244.920 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2526.262781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.262781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.303259 (E_RNA) where: Base-Base interactions energy: -1726.875 where: short stacking energy: -743.310 Base-Backbone interact. energy: -2.260 local terms energy: -800.167465 where: bonds (distance) C4'-P energy: -163.336 bonds (distance) P-C4' energy: -136.374 flat angles C4'-P-C4' energy: -171.774 flat angles P-C4'-P energy: -113.107 tors. eta vs tors. theta energy: -215.575 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2495.749441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.749441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.879927 (E_RNA) where: Base-Base interactions energy: -1724.378 where: short stacking energy: -738.230 Base-Backbone interact. energy: -1.197 local terms energy: -772.305303 where: bonds (distance) C4'-P energy: -155.187 bonds (distance) P-C4' energy: -137.391 flat angles C4'-P-C4' energy: -163.532 flat angles P-C4'-P energy: -94.753 tors. eta vs tors. theta energy: -221.443 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2378.083618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.083618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.409566 (E_RNA) where: Base-Base interactions energy: -1645.277 where: short stacking energy: -682.384 Base-Backbone interact. energy: -0.094 local terms energy: -735.038637 where: bonds (distance) C4'-P energy: -131.440 bonds (distance) P-C4' energy: -142.839 flat angles C4'-P-C4' energy: -158.552 flat angles P-C4'-P energy: -88.233 tors. eta vs tors. theta energy: -213.974 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2318.837111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.837111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.481914 (E_RNA) where: Base-Base interactions energy: -1621.710 where: short stacking energy: -660.308 Base-Backbone interact. energy: -1.641 local terms energy: -698.130771 where: bonds (distance) C4'-P energy: -128.993 bonds (distance) P-C4' energy: -130.567 flat angles C4'-P-C4' energy: -150.461 flat angles P-C4'-P energy: -97.040 tors. eta vs tors. theta energy: -191.070 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2238.165757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.165757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.060007 (E_RNA) where: Base-Base interactions energy: -1561.980 where: short stacking energy: -649.664 Base-Backbone interact. energy: -1.558 local terms energy: -682.521856 where: bonds (distance) C4'-P energy: -122.772 bonds (distance) P-C4' energy: -133.830 flat angles C4'-P-C4' energy: -166.403 flat angles P-C4'-P energy: -83.570 tors. eta vs tors. theta energy: -175.947 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2200.544787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.544787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.225505 (E_RNA) where: Base-Base interactions energy: -1531.516 where: short stacking energy: -633.254 Base-Backbone interact. energy: -4.166 local terms energy: -667.543571 where: bonds (distance) C4'-P energy: -111.880 bonds (distance) P-C4' energy: -125.889 flat angles C4'-P-C4' energy: -142.871 flat angles P-C4'-P energy: -103.401 tors. eta vs tors. theta energy: -183.504 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1994.073364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.073364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.422560 (E_RNA) where: Base-Base interactions energy: -1384.557 where: short stacking energy: -535.268 Base-Backbone interact. energy: -1.958 local terms energy: -612.906859 where: bonds (distance) C4'-P energy: -104.636 bonds (distance) P-C4' energy: -127.839 flat angles C4'-P-C4' energy: -154.890 flat angles P-C4'-P energy: -93.443 tors. eta vs tors. theta energy: -132.099 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1954.985593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.985593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.719471 (E_RNA) where: Base-Base interactions energy: -1357.050 where: short stacking energy: -538.452 Base-Backbone interact. energy: -2.521 local terms energy: -602.148301 where: bonds (distance) C4'-P energy: -111.133 bonds (distance) P-C4' energy: -115.723 flat angles C4'-P-C4' energy: -139.706 flat angles P-C4'-P energy: -94.163 tors. eta vs tors. theta energy: -141.424 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2728.632275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.632275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.604452 (E_RNA) where: Base-Base interactions energy: -1878.358 where: short stacking energy: -810.560 Base-Backbone interact. energy: -3.219 local terms energy: -852.027230 where: bonds (distance) C4'-P energy: -142.205 bonds (distance) P-C4' energy: -162.206 flat angles C4'-P-C4' energy: -171.031 flat angles P-C4'-P energy: -133.234 tors. eta vs tors. theta energy: -243.350 Dist. restrs. and SS energy: 4.972 (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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2683.182761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.182761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.633726 (E_RNA) where: Base-Base interactions energy: -1889.585 where: short stacking energy: -821.936 Base-Backbone interact. energy: -0.711 local terms energy: -794.337812 where: bonds (distance) C4'-P energy: -140.966 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -171.676 flat angles P-C4'-P energy: -96.665 tors. eta vs tors. theta energy: -246.481 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. 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: -2569.745417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.745417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.339732 (E_RNA) where: Base-Base interactions energy: -1770.026 where: short stacking energy: -761.542 Base-Backbone interact. energy: 2.862 local terms energy: -805.175897 where: bonds (distance) C4'-P energy: -137.914 bonds (distance) P-C4' energy: -139.277 flat angles C4'-P-C4' energy: -180.675 flat angles P-C4'-P energy: -118.422 tors. eta vs tors. theta energy: -228.889 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2510.160249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.160249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.015734 (E_RNA) where: Base-Base interactions energy: -1762.285 where: short stacking energy: -753.930 Base-Backbone interact. energy: -3.090 local terms energy: -747.639945 where: bonds (distance) C4'-P energy: -144.200 bonds (distance) P-C4' energy: -128.748 flat angles C4'-P-C4' energy: -157.077 flat angles P-C4'-P energy: -103.766 tors. eta vs tors. theta energy: -213.848 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2393.035644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.035644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.949459 (E_RNA) where: Base-Base interactions energy: -1642.141 where: short stacking energy: -675.166 Base-Backbone interact. energy: -1.521 local terms energy: -753.287847 where: bonds (distance) C4'-P energy: -139.423 bonds (distance) P-C4' energy: -138.185 flat angles C4'-P-C4' energy: -160.273 flat angles P-C4'-P energy: -107.231 tors. eta vs tors. theta energy: -208.175 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2310.591193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.591193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.682651 (E_RNA) where: Base-Base interactions energy: -1611.128 where: short stacking energy: -641.380 Base-Backbone interact. energy: -5.644 local terms energy: -695.910851 where: bonds (distance) C4'-P energy: -121.352 bonds (distance) P-C4' energy: -127.390 flat angles C4'-P-C4' energy: -151.864 flat angles P-C4'-P energy: -100.835 tors. eta vs tors. theta energy: -194.470 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2257.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.164240 (E_RNA) where: Base-Base interactions energy: -1569.580 where: short stacking energy: -616.273 Base-Backbone interact. energy: -0.372 local terms energy: -691.212917 where: bonds (distance) C4'-P energy: -141.209 bonds (distance) P-C4' energy: -132.995 flat angles C4'-P-C4' energy: -145.749 flat angles P-C4'-P energy: -89.320 tors. eta vs tors. theta energy: -181.940 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2147.995067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.995067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.972738 (E_RNA) where: Base-Base interactions energy: -1506.780 where: short stacking energy: -613.038 Base-Backbone interact. energy: -3.407 local terms energy: -643.785876 where: bonds (distance) C4'-P energy: -114.730 bonds (distance) P-C4' energy: -128.110 flat angles C4'-P-C4' energy: -135.839 flat angles P-C4'-P energy: -91.213 tors. eta vs tors. theta energy: -173.893 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2025.478327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.478327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.234565 (E_RNA) where: Base-Base interactions energy: -1418.407 where: short stacking energy: -584.237 Base-Backbone interact. energy: -1.547 local terms energy: -610.281204 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -130.645 flat angles C4'-P-C4' energy: -129.570 flat angles P-C4'-P energy: -76.874 tors. eta vs tors. theta energy: -161.885 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1894.724922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.724922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.544214 (E_RNA) where: Base-Base interactions energy: -1342.586 where: short stacking energy: -531.723 Base-Backbone interact. energy: 3.286 local terms energy: -558.244269 where: bonds (distance) C4'-P energy: -109.168 bonds (distance) P-C4' energy: -119.751 flat angles C4'-P-C4' energy: -127.833 flat angles P-C4'-P energy: -84.713 tors. eta vs tors. theta energy: -116.780 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2745.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.124472 (E_RNA) where: Base-Base interactions energy: -1903.704 where: short stacking energy: -836.212 Base-Backbone interact. energy: -1.275 local terms energy: -846.145351 where: bonds (distance) C4'-P energy: -153.442 bonds (distance) P-C4' energy: -144.287 flat angles C4'-P-C4' energy: -185.977 flat angles P-C4'-P energy: -112.839 tors. eta vs tors. theta energy: -249.601 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2726.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.080787 (E_RNA) where: Base-Base interactions energy: -1894.088 where: short stacking energy: -795.359 Base-Backbone interact. energy: -0.217 local terms energy: -833.776206 where: bonds (distance) C4'-P energy: -145.221 bonds (distance) P-C4' energy: -148.966 flat angles C4'-P-C4' energy: -166.107 flat angles P-C4'-P energy: -124.456 tors. eta vs tors. theta energy: -249.026 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. 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: -2537.778853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.778853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.770237 (E_RNA) where: Base-Base interactions energy: -1753.746 where: short stacking energy: -727.833 Base-Backbone interact. energy: -2.444 local terms energy: -784.579764 where: bonds (distance) C4'-P energy: -131.763 bonds (distance) P-C4' energy: -144.448 flat angles C4'-P-C4' energy: -167.589 flat angles P-C4'-P energy: -118.846 tors. eta vs tors. theta energy: -221.932 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2513.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.693840 (E_RNA) where: Base-Base interactions energy: -1740.937 where: short stacking energy: -769.444 Base-Backbone interact. energy: -0.749 local terms energy: -774.008388 where: bonds (distance) C4'-P energy: -130.815 bonds (distance) P-C4' energy: -147.919 flat angles C4'-P-C4' energy: -164.370 flat angles P-C4'-P energy: -100.543 tors. eta vs tors. theta energy: -230.362 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2361.551758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.551758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.059313 (E_RNA) where: Base-Base interactions energy: -1660.431 where: short stacking energy: -680.686 Base-Backbone interact. energy: -1.362 local terms energy: -704.266342 where: bonds (distance) C4'-P energy: -123.435 bonds (distance) P-C4' energy: -143.828 flat angles C4'-P-C4' energy: -166.575 flat angles P-C4'-P energy: -90.998 tors. eta vs tors. theta energy: -179.430 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2295.902299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.902299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.808476 (E_RNA) where: Base-Base interactions energy: -1610.911 where: short stacking energy: -636.611 Base-Backbone interact. energy: -2.915 local terms energy: -687.982990 where: bonds (distance) C4'-P energy: -119.665 bonds (distance) P-C4' energy: -136.835 flat angles C4'-P-C4' energy: -143.550 flat angles P-C4'-P energy: -96.123 tors. eta vs tors. theta energy: -191.811 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2225.091301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.091301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.925121 (E_RNA) where: Base-Base interactions energy: -1575.894 where: short stacking energy: -655.934 Base-Backbone interact. energy: 1.432 local terms energy: -655.462781 where: bonds (distance) C4'-P energy: -106.958 bonds (distance) P-C4' energy: -115.723 flat angles C4'-P-C4' energy: -148.458 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -193.971 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2129.377545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.377545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.790744 (E_RNA) where: Base-Base interactions energy: -1527.069 where: short stacking energy: -591.782 Base-Backbone interact. energy: -1.995 local terms energy: -603.726812 where: bonds (distance) C4'-P energy: -109.272 bonds (distance) P-C4' energy: -117.949 flat angles C4'-P-C4' energy: -141.594 flat angles P-C4'-P energy: -87.311 tors. eta vs tors. theta energy: -147.600 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2007.999417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.999417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.919984 (E_RNA) where: Base-Base interactions energy: -1409.497 where: short stacking energy: -573.595 Base-Backbone interact. energy: 1.509 local terms energy: -605.931906 where: bonds (distance) C4'-P energy: -103.269 bonds (distance) P-C4' energy: -137.520 flat angles C4'-P-C4' energy: -121.181 flat angles P-C4'-P energy: -81.906 tors. eta vs tors. theta energy: -162.056 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -2024.704920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.704920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.243531 (E_RNA) where: Base-Base interactions energy: -1426.992 where: short stacking energy: -576.319 Base-Backbone interact. energy: 5.409 local terms energy: -606.660038 where: bonds (distance) C4'-P energy: -115.951 bonds (distance) P-C4' energy: -123.282 flat angles C4'-P-C4' energy: -119.471 flat angles P-C4'-P energy: -97.709 tors. eta vs tors. theta energy: -150.246 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2744.882913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.882913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.591330 (E_RNA) where: Base-Base interactions energy: -1858.740 where: short stacking energy: -796.831 Base-Backbone interact. energy: -1.626 local terms energy: -892.225079 where: bonds (distance) C4'-P energy: -151.550 bonds (distance) P-C4' energy: -152.050 flat angles C4'-P-C4' energy: -190.293 flat angles P-C4'-P energy: -134.485 tors. eta vs tors. theta energy: -263.848 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2703.545828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.545828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.048666 (E_RNA) where: Base-Base interactions energy: -1884.348 where: short stacking energy: -803.746 Base-Backbone interact. energy: -5.486 local terms energy: -816.214567 where: bonds (distance) C4'-P energy: -149.196 bonds (distance) P-C4' energy: -149.441 flat angles C4'-P-C4' energy: -162.451 flat angles P-C4'-P energy: -109.126 tors. eta vs tors. theta energy: -246.000 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2547.796661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.796661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.092532 (E_RNA) where: Base-Base interactions energy: -1764.070 where: short stacking energy: -757.004 Base-Backbone interact. energy: -5.064 local terms energy: -780.958781 where: bonds (distance) C4'-P energy: -150.132 bonds (distance) P-C4' energy: -134.098 flat angles C4'-P-C4' energy: -154.829 flat angles P-C4'-P energy: -121.406 tors. eta vs tors. theta energy: -220.493 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2490.221969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.221969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.434034 (E_RNA) where: Base-Base interactions energy: -1720.910 where: short stacking energy: -727.758 Base-Backbone interact. energy: -5.921 local terms energy: -767.603558 where: bonds (distance) C4'-P energy: -138.605 bonds (distance) P-C4' energy: -143.036 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -111.489 tors. eta vs tors. theta energy: -222.967 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2370.933103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.933103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.231996 (E_RNA) where: Base-Base interactions energy: -1637.362 where: short stacking energy: -695.120 Base-Backbone interact. energy: 0.745 local terms energy: -737.614833 where: bonds (distance) C4'-P energy: -142.953 bonds (distance) P-C4' energy: -144.802 flat angles C4'-P-C4' energy: -139.182 flat angles P-C4'-P energy: -103.515 tors. eta vs tors. theta energy: -207.163 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2319.717602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.717602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.449318 (E_RNA) where: Base-Base interactions energy: -1628.859 where: short stacking energy: -678.826 Base-Backbone interact. energy: -3.106 local terms energy: -691.484501 where: bonds (distance) C4'-P energy: -121.106 bonds (distance) P-C4' energy: -140.212 flat angles C4'-P-C4' energy: -160.261 flat angles P-C4'-P energy: -92.447 tors. eta vs tors. theta energy: -177.459 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2255.168310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.168310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.017111 (E_RNA) where: Base-Base interactions energy: -1550.117 where: short stacking energy: -628.044 Base-Backbone interact. energy: 2.963 local terms energy: -710.863680 where: bonds (distance) C4'-P energy: -121.250 bonds (distance) P-C4' energy: -147.363 flat angles C4'-P-C4' energy: -146.400 flat angles P-C4'-P energy: -99.248 tors. eta vs tors. theta energy: -196.603 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2156.933205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.933205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.096108 (E_RNA) where: Base-Base interactions energy: -1484.830 where: short stacking energy: -590.074 Base-Backbone interact. energy: -4.209 local terms energy: -673.057244 where: bonds (distance) C4'-P energy: -96.973 bonds (distance) P-C4' energy: -143.757 flat angles C4'-P-C4' energy: -157.118 flat angles P-C4'-P energy: -112.427 tors. eta vs tors. theta energy: -162.781 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2049.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.099291 (E_RNA) where: Base-Base interactions energy: -1475.118 where: short stacking energy: -599.772 Base-Backbone interact. energy: -0.579 local terms energy: -580.403102 where: bonds (distance) C4'-P energy: -87.285 bonds (distance) P-C4' energy: -128.295 flat angles C4'-P-C4' energy: -127.763 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -160.169 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: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1922.953867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.953867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.420232 (E_RNA) where: Base-Base interactions energy: -1372.801 where: short stacking energy: -565.122 Base-Backbone interact. energy: -3.960 local terms energy: -560.658943 where: bonds (distance) C4'-P energy: -80.046 bonds (distance) P-C4' energy: -101.216 flat angles C4'-P-C4' energy: -143.544 flat angles P-C4'-P energy: -96.649 tors. eta vs tors. theta energy: -139.204 Dist. restrs. and SS energy: 14.466 (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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2744.661184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.661184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.792848 (E_RNA) where: Base-Base interactions energy: -1895.537 where: short stacking energy: -822.368 Base-Backbone interact. energy: -2.005 local terms energy: -852.250946 where: bonds (distance) C4'-P energy: -153.692 bonds (distance) P-C4' energy: -139.653 flat angles C4'-P-C4' energy: -170.950 flat angles P-C4'-P energy: -120.251 tors. eta vs tors. theta energy: -267.705 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2730.952952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.952952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.356247 (E_RNA) where: Base-Base interactions energy: -1918.846 where: short stacking energy: -834.399 Base-Backbone interact. energy: -0.427 local terms energy: -814.083691 where: bonds (distance) C4'-P energy: -144.853 bonds (distance) P-C4' energy: -124.752 flat angles C4'-P-C4' energy: -174.542 flat angles P-C4'-P energy: -121.052 tors. eta vs tors. theta energy: -248.885 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: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2561.734558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.734558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.517568 (E_RNA) where: Base-Base interactions energy: -1780.965 where: short stacking energy: -763.636 Base-Backbone interact. energy: -2.084 local terms energy: -782.467741 where: bonds (distance) C4'-P energy: -142.816 bonds (distance) P-C4' energy: -146.405 flat angles C4'-P-C4' energy: -166.746 flat angles P-C4'-P energy: -104.484 tors. eta vs tors. theta energy: -222.017 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2494.545263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.545263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.479488 (E_RNA) where: Base-Base interactions energy: -1706.076 where: short stacking energy: -730.615 Base-Backbone interact. energy: -6.619 local terms energy: -787.784840 where: bonds (distance) C4'-P energy: -136.484 bonds (distance) P-C4' energy: -152.911 flat angles C4'-P-C4' energy: -159.079 flat angles P-C4'-P energy: -112.652 tors. eta vs tors. theta energy: -226.659 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2350.863306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.863306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.768359 (E_RNA) where: Base-Base interactions energy: -1594.912 where: short stacking energy: -670.669 Base-Backbone interact. energy: -1.550 local terms energy: -757.306569 where: bonds (distance) C4'-P energy: -136.685 bonds (distance) P-C4' energy: -138.653 flat angles C4'-P-C4' energy: -157.997 flat angles P-C4'-P energy: -111.380 tors. eta vs tors. theta energy: -212.592 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2261.923544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.923544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.815138 (E_RNA) where: Base-Base interactions energy: -1601.528 where: short stacking energy: -654.693 Base-Backbone interact. energy: -4.342 local terms energy: -658.944773 where: bonds (distance) C4'-P energy: -127.710 bonds (distance) P-C4' energy: -131.080 flat angles C4'-P-C4' energy: -135.655 flat angles P-C4'-P energy: -93.129 tors. eta vs tors. theta energy: -171.372 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2250.481952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.481952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.478180 (E_RNA) where: Base-Base interactions energy: -1599.219 where: short stacking energy: -655.776 Base-Backbone interact. energy: 3.467 local terms energy: -660.725676 where: bonds (distance) C4'-P energy: -112.315 bonds (distance) P-C4' energy: -123.248 flat angles C4'-P-C4' energy: -143.875 flat angles P-C4'-P energy: -92.033 tors. eta vs tors. theta energy: -189.254 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2155.433589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.433589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.092218 (E_RNA) where: Base-Base interactions energy: -1469.411 where: short stacking energy: -623.947 Base-Backbone interact. energy: -3.440 local terms energy: -691.240940 where: bonds (distance) C4'-P energy: -123.825 bonds (distance) P-C4' energy: -133.799 flat angles C4'-P-C4' energy: -148.650 flat angles P-C4'-P energy: -101.372 tors. eta vs tors. theta energy: -183.595 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1996.828544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.749740 (E_RNA) where: Base-Base interactions energy: -1423.852 where: short stacking energy: -573.608 Base-Backbone interact. energy: 8.841 local terms energy: -590.738174 where: bonds (distance) C4'-P energy: -105.910 bonds (distance) P-C4' energy: -116.506 flat angles C4'-P-C4' energy: -143.089 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -145.579 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1910.997349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.997349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.390458 (E_RNA) where: Base-Base interactions energy: -1346.592 where: short stacking energy: -525.982 Base-Backbone interact. energy: 2.389 local terms energy: -579.188193 where: bonds (distance) C4'-P energy: -120.054 bonds (distance) P-C4' energy: -118.992 flat angles C4'-P-C4' energy: -115.323 flat angles P-C4'-P energy: -87.944 tors. eta vs tors. theta energy: -136.875 Dist. restrs. and SS energy: 12.393 (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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2718.433133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.433133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.084048 (E_RNA) where: Base-Base interactions energy: -1860.468 where: short stacking energy: -794.993 Base-Backbone interact. energy: -2.249 local terms energy: -859.366976 where: bonds (distance) C4'-P energy: -148.751 bonds (distance) P-C4' energy: -165.536 flat angles C4'-P-C4' energy: -184.786 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -242.304 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2696.860642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.036690 (E_RNA) where: Base-Base interactions energy: -1868.601 where: short stacking energy: -791.552 Base-Backbone interact. energy: -6.911 local terms energy: -824.525376 where: bonds (distance) C4'-P energy: -152.542 bonds (distance) P-C4' energy: -155.723 flat angles C4'-P-C4' energy: -167.534 flat angles P-C4'-P energy: -111.786 tors. eta vs tors. theta energy: -236.940 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2525.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.955715 (E_RNA) where: Base-Base interactions energy: -1716.081 where: short stacking energy: -753.845 Base-Backbone interact. energy: -4.937 local terms energy: -808.937011 where: bonds (distance) C4'-P energy: -149.337 bonds (distance) P-C4' energy: -151.528 flat angles C4'-P-C4' energy: -177.721 flat angles P-C4'-P energy: -99.463 tors. eta vs tors. theta energy: -230.889 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2511.994641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.994641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.196439 (E_RNA) where: Base-Base interactions energy: -1753.842 where: short stacking energy: -730.066 Base-Backbone interact. energy: 3.361 local terms energy: -765.715349 where: bonds (distance) C4'-P energy: -120.879 bonds (distance) P-C4' energy: -145.600 flat angles C4'-P-C4' energy: -174.036 flat angles P-C4'-P energy: -106.357 tors. eta vs tors. theta energy: -218.843 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2340.585312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.585312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.691744 (E_RNA) where: Base-Base interactions energy: -1620.668 where: short stacking energy: -655.664 Base-Backbone interact. energy: -2.235 local terms energy: -720.788640 where: bonds (distance) C4'-P energy: -130.038 bonds (distance) P-C4' energy: -142.360 flat angles C4'-P-C4' energy: -154.882 flat angles P-C4'-P energy: -106.280 tors. eta vs tors. theta energy: -187.229 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2251.721988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.721988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.493453 (E_RNA) where: Base-Base interactions energy: -1597.991 where: short stacking energy: -649.714 Base-Backbone interact. energy: -2.597 local terms energy: -653.904851 where: bonds (distance) C4'-P energy: -115.698 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -142.603 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -183.824 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2244.482096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.482096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.227130 (E_RNA) where: Base-Base interactions energy: -1593.296 where: short stacking energy: -659.651 Base-Backbone interact. energy: -2.111 local terms energy: -655.819587 where: bonds (distance) C4'-P energy: -117.043 bonds (distance) P-C4' energy: -121.182 flat angles C4'-P-C4' energy: -152.548 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -180.059 Dist. restrs. and SS energy: 6.745 (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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2144.534963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.534963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.466344 (E_RNA) where: Base-Base interactions energy: -1535.649 where: short stacking energy: -627.571 Base-Backbone interact. energy: 8.993 local terms energy: -621.810219 where: bonds (distance) C4'-P energy: -109.461 bonds (distance) P-C4' energy: -113.156 flat angles C4'-P-C4' energy: -154.675 flat angles P-C4'-P energy: -78.569 tors. eta vs tors. theta energy: -165.950 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2024.028003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.028003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.107097 (E_RNA) where: Base-Base interactions energy: -1432.852 where: short stacking energy: -565.089 Base-Backbone interact. energy: -4.061 local terms energy: -599.193872 where: bonds (distance) C4'-P energy: -100.693 bonds (distance) P-C4' energy: -127.477 flat angles C4'-P-C4' energy: -129.146 flat angles P-C4'-P energy: -86.510 tors. eta vs tors. theta energy: -155.368 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1940.404242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.404242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.776265 (E_RNA) where: Base-Base interactions energy: -1364.468 where: short stacking energy: -544.626 Base-Backbone interact. energy: 4.893 local terms energy: -592.201073 where: bonds (distance) C4'-P energy: -112.896 bonds (distance) P-C4' energy: -118.004 flat angles C4'-P-C4' energy: -130.488 flat angles P-C4'-P energy: -95.620 tors. eta vs tors. theta energy: -135.193 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2754.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.385568 (E_RNA) where: Base-Base interactions energy: -1884.187 where: short stacking energy: -813.603 Base-Backbone interact. energy: -2.414 local terms energy: -872.784139 where: bonds (distance) C4'-P energy: -140.467 bonds (distance) P-C4' energy: -160.318 flat angles C4'-P-C4' energy: -185.227 flat angles P-C4'-P energy: -125.475 tors. eta vs tors. theta energy: -261.297 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2677.971809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.971809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.265092 (E_RNA) where: Base-Base interactions energy: -1860.072 where: short stacking energy: -789.456 Base-Backbone interact. energy: -3.310 local terms energy: -816.883033 where: bonds (distance) C4'-P energy: -141.617 bonds (distance) P-C4' energy: -151.310 flat angles C4'-P-C4' energy: -168.475 flat angles P-C4'-P energy: -121.505 tors. eta vs tors. theta energy: -233.977 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2569.390834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.390834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.630082 (E_RNA) where: Base-Base interactions energy: -1786.482 where: short stacking energy: -750.227 Base-Backbone interact. energy: -5.120 local terms energy: -780.028709 where: bonds (distance) C4'-P energy: -122.578 bonds (distance) P-C4' energy: -152.290 flat angles C4'-P-C4' energy: -170.343 flat angles P-C4'-P energy: -112.387 tors. eta vs tors. theta energy: -222.430 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2527.414604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.414604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.896584 (E_RNA) where: Base-Base interactions energy: -1774.349 where: short stacking energy: -743.809 Base-Backbone interact. energy: -0.865 local terms energy: -755.682427 where: bonds (distance) C4'-P energy: -148.476 bonds (distance) P-C4' energy: -130.346 flat angles C4'-P-C4' energy: -163.568 flat angles P-C4'-P energy: -104.731 tors. eta vs tors. theta energy: -208.561 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2340.665340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.631595 (E_RNA) where: Base-Base interactions energy: -1613.889 where: short stacking energy: -689.019 Base-Backbone interact. energy: -2.409 local terms energy: -728.334061 where: bonds (distance) C4'-P energy: -121.028 bonds (distance) P-C4' energy: -135.926 flat angles C4'-P-C4' energy: -154.782 flat angles P-C4'-P energy: -111.800 tors. eta vs tors. theta energy: -204.798 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2293.659666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.659666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.676122 (E_RNA) where: Base-Base interactions energy: -1597.134 where: short stacking energy: -660.696 Base-Backbone interact. energy: -2.645 local terms energy: -695.896616 where: bonds (distance) C4'-P energy: -129.183 bonds (distance) P-C4' energy: -148.789 flat angles C4'-P-C4' energy: -162.243 flat angles P-C4'-P energy: -82.247 tors. eta vs tors. theta energy: -173.433 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2250.880978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.880978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.985726 (E_RNA) where: Base-Base interactions energy: -1561.880 where: short stacking energy: -637.694 Base-Backbone interact. energy: 1.432 local terms energy: -695.538554 where: bonds (distance) C4'-P energy: -127.583 bonds (distance) P-C4' energy: -125.758 flat angles C4'-P-C4' energy: -146.994 flat angles P-C4'-P energy: -104.102 tors. eta vs tors. theta energy: -191.102 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2214.516257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.516257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.813423 (E_RNA) where: Base-Base interactions energy: -1564.366 where: short stacking energy: -642.332 Base-Backbone interact. energy: -1.409 local terms energy: -652.038352 where: bonds (distance) C4'-P energy: -117.642 bonds (distance) P-C4' energy: -125.439 flat angles C4'-P-C4' energy: -135.586 flat angles P-C4'-P energy: -89.593 tors. eta vs tors. theta energy: -183.778 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1995.760891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.760891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.369045 (E_RNA) where: Base-Base interactions energy: -1372.900 where: short stacking energy: -567.297 Base-Backbone interact. energy: -0.266 local terms energy: -636.202252 where: bonds (distance) C4'-P energy: -134.462 bonds (distance) P-C4' energy: -114.617 flat angles C4'-P-C4' energy: -134.973 flat angles P-C4'-P energy: -88.842 tors. eta vs tors. theta energy: -163.308 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1912.756582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.756582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.309221 (E_RNA) where: Base-Base interactions energy: -1364.283 where: short stacking energy: -546.508 Base-Backbone interact. energy: -0.652 local terms energy: -562.373713 where: bonds (distance) C4'-P energy: -100.139 bonds (distance) P-C4' energy: -116.755 flat angles C4'-P-C4' energy: -141.811 flat angles P-C4'-P energy: -68.598 tors. eta vs tors. theta energy: -135.070 Dist. restrs. and SS energy: 14.553 (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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2737.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.487267 (E_RNA) where: Base-Base interactions energy: -1890.638 where: short stacking energy: -827.989 Base-Backbone interact. energy: -3.360 local terms energy: -849.489328 where: bonds (distance) C4'-P energy: -153.310 bonds (distance) P-C4' energy: -145.667 flat angles C4'-P-C4' energy: -177.244 flat angles P-C4'-P energy: -114.337 tors. eta vs tors. theta energy: -258.932 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2688.478132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.478132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.582314 (E_RNA) where: Base-Base interactions energy: -1873.293 where: short stacking energy: -806.034 Base-Backbone interact. energy: -5.888 local terms energy: -812.400858 where: bonds (distance) C4'-P energy: -141.059 bonds (distance) P-C4' energy: -152.124 flat angles C4'-P-C4' energy: -164.576 flat angles P-C4'-P energy: -117.912 tors. eta vs tors. theta energy: -236.730 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2534.331062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.331062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.004606 (E_RNA) where: Base-Base interactions energy: -1740.046 where: short stacking energy: -755.579 Base-Backbone interact. energy: -5.052 local terms energy: -792.906384 where: bonds (distance) C4'-P energy: -157.427 bonds (distance) P-C4' energy: -147.507 flat angles C4'-P-C4' energy: -154.407 flat angles P-C4'-P energy: -115.793 tors. eta vs tors. theta energy: -217.773 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2514.698267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.698267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.960753 (E_RNA) where: Base-Base interactions energy: -1767.561 where: short stacking energy: -755.243 Base-Backbone interact. energy: -1.251 local terms energy: -748.148654 where: bonds (distance) C4'-P energy: -125.857 bonds (distance) P-C4' energy: -123.137 flat angles C4'-P-C4' energy: -169.842 flat angles P-C4'-P energy: -116.550 tors. eta vs tors. theta energy: -212.762 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2350.409048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.409048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.072632 (E_RNA) where: Base-Base interactions energy: -1636.458 where: short stacking energy: -672.087 Base-Backbone interact. energy: 0.834 local terms energy: -718.448982 where: bonds (distance) C4'-P energy: -123.575 bonds (distance) P-C4' energy: -147.953 flat angles C4'-P-C4' energy: -151.451 flat angles P-C4'-P energy: -113.232 tors. eta vs tors. theta energy: -182.238 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2265.045634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.045634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.886662 (E_RNA) where: Base-Base interactions energy: -1593.057 where: short stacking energy: -643.139 Base-Backbone interact. energy: -3.066 local terms energy: -671.763976 where: bonds (distance) C4'-P energy: -131.060 bonds (distance) P-C4' energy: -131.776 flat angles C4'-P-C4' energy: -141.572 flat angles P-C4'-P energy: -94.988 tors. eta vs tors. theta energy: -172.368 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2242.367474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.367474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.169692 (E_RNA) where: Base-Base interactions energy: -1536.791 where: short stacking energy: -640.159 Base-Backbone interact. energy: -0.537 local terms energy: -708.842124 where: bonds (distance) C4'-P energy: -133.229 bonds (distance) P-C4' energy: -121.516 flat angles C4'-P-C4' energy: -162.551 flat angles P-C4'-P energy: -98.006 tors. eta vs tors. theta energy: -193.540 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2178.581371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.581371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.942575 (E_RNA) where: Base-Base interactions energy: -1526.130 where: short stacking energy: -633.424 Base-Backbone interact. energy: -4.920 local terms energy: -650.892754 where: bonds (distance) C4'-P energy: -116.202 bonds (distance) P-C4' energy: -120.048 flat angles C4'-P-C4' energy: -129.153 flat angles P-C4'-P energy: -87.735 tors. eta vs tors. theta energy: -197.755 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2016.941748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.941748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.197648 (E_RNA) where: Base-Base interactions energy: -1392.436 where: short stacking energy: -569.748 Base-Backbone interact. energy: 0.730 local terms energy: -632.491390 where: bonds (distance) C4'-P energy: -124.193 bonds (distance) P-C4' energy: -124.505 flat angles C4'-P-C4' energy: -151.847 flat angles P-C4'-P energy: -79.171 tors. eta vs tors. theta energy: -152.775 Dist. restrs. and SS energy: 7.256 (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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1907.155110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.155110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.658023 (E_RNA) where: Base-Base interactions energy: -1349.709 where: short stacking energy: -522.924 Base-Backbone interact. energy: 2.854 local terms energy: -563.803405 where: bonds (distance) C4'-P energy: -108.767 bonds (distance) P-C4' energy: -127.385 flat angles C4'-P-C4' energy: -130.045 flat angles P-C4'-P energy: -72.270 tors. eta vs tors. theta energy: -125.337 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2774.493178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.493178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.507359 (E_RNA) where: Base-Base interactions energy: -1931.589 where: short stacking energy: -822.021 Base-Backbone interact. energy: -4.110 local terms energy: -842.808751 where: bonds (distance) C4'-P energy: -146.979 bonds (distance) P-C4' energy: -142.295 flat angles C4'-P-C4' energy: -177.686 flat angles P-C4'-P energy: -116.389 tors. eta vs tors. theta energy: -259.461 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2698.686459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.686459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.748604 (E_RNA) where: Base-Base interactions energy: -1895.501 where: short stacking energy: -813.646 Base-Backbone interact. energy: -1.117 local terms energy: -805.130307 where: bonds (distance) C4'-P energy: -134.780 bonds (distance) P-C4' energy: -146.887 flat angles C4'-P-C4' energy: -170.234 flat angles P-C4'-P energy: -107.401 tors. eta vs tors. theta energy: -245.828 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2569.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.302124 (E_RNA) where: Base-Base interactions energy: -1778.232 where: short stacking energy: -739.186 Base-Backbone interact. energy: -4.660 local terms energy: -788.409797 where: bonds (distance) C4'-P energy: -153.059 bonds (distance) P-C4' energy: -140.604 flat angles C4'-P-C4' energy: -165.258 flat angles P-C4'-P energy: -112.374 tors. eta vs tors. theta energy: -217.114 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2491.395657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.395657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.539898 (E_RNA) where: Base-Base interactions energy: -1726.041 where: short stacking energy: -729.698 Base-Backbone interact. energy: -0.558 local terms energy: -767.940228 where: bonds (distance) C4'-P energy: -138.208 bonds (distance) P-C4' energy: -149.458 flat angles C4'-P-C4' energy: -151.685 flat angles P-C4'-P energy: -111.862 tors. eta vs tors. theta energy: -216.728 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2389.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.145741 (E_RNA) where: Base-Base interactions energy: -1658.098 where: short stacking energy: -697.834 Base-Backbone interact. energy: -4.645 local terms energy: -729.403093 where: bonds (distance) C4'-P energy: -118.760 bonds (distance) P-C4' energy: -133.406 flat angles C4'-P-C4' energy: -152.509 flat angles P-C4'-P energy: -109.056 tors. eta vs tors. theta energy: -215.673 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2291.244347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.244347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.608337 (E_RNA) where: Base-Base interactions energy: -1619.809 where: short stacking energy: -652.713 Base-Backbone interact. energy: -1.802 local terms energy: -676.997614 where: bonds (distance) C4'-P energy: -116.870 bonds (distance) P-C4' energy: -134.333 flat angles C4'-P-C4' energy: -138.619 flat angles P-C4'-P energy: -109.195 tors. eta vs tors. theta energy: -177.980 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2240.260634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.260634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.813608 (E_RNA) where: Base-Base interactions energy: -1586.665 where: short stacking energy: -650.317 Base-Backbone interact. energy: -4.075 local terms energy: -656.073885 where: bonds (distance) C4'-P energy: -120.254 bonds (distance) P-C4' energy: -112.386 flat angles C4'-P-C4' energy: -143.548 flat angles P-C4'-P energy: -98.512 tors. eta vs tors. theta energy: -181.374 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2143.471347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.471347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.870548 (E_RNA) where: Base-Base interactions energy: -1493.645 where: short stacking energy: -591.013 Base-Backbone interact. energy: -1.009 local terms energy: -653.216651 where: bonds (distance) C4'-P energy: -129.748 bonds (distance) P-C4' energy: -133.000 flat angles C4'-P-C4' energy: -158.189 flat angles P-C4'-P energy: -74.577 tors. eta vs tors. theta energy: -157.702 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1974.139326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.139326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.965913 (E_RNA) where: Base-Base interactions energy: -1409.633 where: short stacking energy: -572.216 Base-Backbone interact. energy: -0.926 local terms energy: -574.407476 where: bonds (distance) C4'-P energy: -118.595 bonds (distance) P-C4' energy: -109.881 flat angles C4'-P-C4' energy: -131.852 flat angles P-C4'-P energy: -69.342 tors. eta vs tors. theta energy: -144.737 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1875.062839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.062839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.192940 (E_RNA) where: Base-Base interactions energy: -1312.259 where: short stacking energy: -519.338 Base-Backbone interact. energy: 1.072 local terms energy: -575.005552 where: bonds (distance) C4'-P energy: -105.568 bonds (distance) P-C4' energy: -114.848 flat angles C4'-P-C4' energy: -133.593 flat angles P-C4'-P energy: -76.853 tors. eta vs tors. theta energy: -144.145 Dist. restrs. and SS energy: 11.130 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2764.149354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.149354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.948795 (E_RNA) where: Base-Base interactions energy: -1924.572 where: short stacking energy: -840.229 Base-Backbone interact. energy: -2.247 local terms energy: -843.129140 where: bonds (distance) C4'-P energy: -145.210 bonds (distance) P-C4' energy: -138.050 flat angles C4'-P-C4' energy: -189.021 flat angles P-C4'-P energy: -113.665 tors. eta vs tors. theta energy: -257.182 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2709.229309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.229309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.340415 (E_RNA) where: Base-Base interactions energy: -1857.924 where: short stacking energy: -802.657 Base-Backbone interact. energy: -4.032 local terms energy: -851.384591 where: bonds (distance) C4'-P energy: -141.220 bonds (distance) P-C4' energy: -158.272 flat angles C4'-P-C4' energy: -189.811 flat angles P-C4'-P energy: -118.403 tors. eta vs tors. theta energy: -243.679 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2533.667972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.667972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.514600 (E_RNA) where: Base-Base interactions energy: -1770.733 where: short stacking energy: -737.645 Base-Backbone interact. energy: -3.117 local terms energy: -764.664688 where: bonds (distance) C4'-P energy: -134.809 bonds (distance) P-C4' energy: -149.322 flat angles C4'-P-C4' energy: -159.256 flat angles P-C4'-P energy: -116.185 tors. eta vs tors. theta energy: -205.093 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2481.441853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.441853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.061749 (E_RNA) where: Base-Base interactions energy: -1711.646 where: short stacking energy: -747.772 Base-Backbone interact. energy: -3.674 local terms energy: -771.741659 where: bonds (distance) C4'-P energy: -146.318 bonds (distance) P-C4' energy: -137.440 flat angles C4'-P-C4' energy: -159.811 flat angles P-C4'-P energy: -100.380 tors. eta vs tors. theta energy: -227.793 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2387.542762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.542762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.111034 (E_RNA) where: Base-Base interactions energy: -1667.155 where: short stacking energy: -686.671 Base-Backbone interact. energy: -4.708 local terms energy: -719.248088 where: bonds (distance) C4'-P energy: -129.069 bonds (distance) P-C4' energy: -145.266 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -112.414 tors. eta vs tors. theta energy: -186.436 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2258.580239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.580239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.186712 (E_RNA) where: Base-Base interactions energy: -1592.813 where: short stacking energy: -656.527 Base-Backbone interact. energy: 0.008 local terms energy: -673.381250 where: bonds (distance) C4'-P energy: -129.792 bonds (distance) P-C4' energy: -135.910 flat angles C4'-P-C4' energy: -140.299 flat angles P-C4'-P energy: -89.870 tors. eta vs tors. theta energy: -177.511 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2258.809007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.809007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.056489 (E_RNA) where: Base-Base interactions energy: -1561.327 where: short stacking energy: -672.262 Base-Backbone interact. energy: -1.980 local terms energy: -701.749117 where: bonds (distance) C4'-P energy: -125.735 bonds (distance) P-C4' energy: -139.855 flat angles C4'-P-C4' energy: -156.108 flat angles P-C4'-P energy: -95.052 tors. eta vs tors. theta energy: -184.999 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2155.872091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.872091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.888262 (E_RNA) where: Base-Base interactions energy: -1482.434 where: short stacking energy: -627.492 Base-Backbone interact. energy: -4.262 local terms energy: -673.192484 where: bonds (distance) C4'-P energy: -122.074 bonds (distance) P-C4' energy: -134.300 flat angles C4'-P-C4' energy: -141.860 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -177.616 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2007.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.156218 (E_RNA) where: Base-Base interactions energy: -1377.040 where: short stacking energy: -555.918 Base-Backbone interact. energy: -4.857 local terms energy: -631.259022 where: bonds (distance) C4'-P energy: -129.544 bonds (distance) P-C4' energy: -129.366 flat angles C4'-P-C4' energy: -134.988 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -158.978 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1930.674497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.674497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.292309 (E_RNA) where: Base-Base interactions energy: -1364.463 where: short stacking energy: -549.087 Base-Backbone interact. energy: 2.751 local terms energy: -583.580765 where: bonds (distance) C4'-P energy: -109.944 bonds (distance) P-C4' energy: -131.838 flat angles C4'-P-C4' energy: -127.628 flat angles P-C4'-P energy: -74.132 tors. eta vs tors. theta energy: -140.039 Dist. restrs. and SS energy: 14.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2785.510025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.510025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.073125 (E_RNA) where: Base-Base interactions energy: -1923.228 where: short stacking energy: -832.484 Base-Backbone interact. energy: 0.319 local terms energy: -871.164855 where: bonds (distance) C4'-P energy: -152.966 bonds (distance) P-C4' energy: -169.229 flat angles C4'-P-C4' energy: -175.341 flat angles P-C4'-P energy: -122.432 tors. eta vs tors. theta energy: -251.197 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2708.259565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.259565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.876862 (E_RNA) where: Base-Base interactions energy: -1858.466 where: short stacking energy: -823.648 Base-Backbone interact. energy: -0.845 local terms energy: -851.566092 where: bonds (distance) C4'-P energy: -131.690 bonds (distance) P-C4' energy: -163.844 flat angles C4'-P-C4' energy: -183.831 flat angles P-C4'-P energy: -116.980 tors. eta vs tors. theta energy: -255.221 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2538.824888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.824888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.559274 (E_RNA) where: Base-Base interactions energy: -1802.874 where: short stacking energy: -760.074 Base-Backbone interact. energy: 1.930 local terms energy: -739.615196 where: bonds (distance) C4'-P energy: -106.369 bonds (distance) P-C4' energy: -145.229 flat angles C4'-P-C4' energy: -158.666 flat angles P-C4'-P energy: -105.316 tors. eta vs tors. theta energy: -224.036 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2480.245263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.245263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.576975 (E_RNA) where: Base-Base interactions energy: -1703.710 where: short stacking energy: -731.716 Base-Backbone interact. energy: -5.165 local terms energy: -778.702294 where: bonds (distance) C4'-P energy: -132.098 bonds (distance) P-C4' energy: -151.834 flat angles C4'-P-C4' energy: -168.979 flat angles P-C4'-P energy: -103.793 tors. eta vs tors. theta energy: -221.998 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2355.235625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.235625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.105785 (E_RNA) where: Base-Base interactions energy: -1626.218 where: short stacking energy: -690.360 Base-Backbone interact. energy: -2.556 local terms energy: -730.331779 where: bonds (distance) C4'-P energy: -136.106 bonds (distance) P-C4' energy: -140.337 flat angles C4'-P-C4' energy: -155.180 flat angles P-C4'-P energy: -106.244 tors. eta vs tors. theta energy: -192.466 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2280.740248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.740248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.034023 (E_RNA) where: Base-Base interactions energy: -1581.874 where: short stacking energy: -654.621 Base-Backbone interact. energy: -1.942 local terms energy: -706.217799 where: bonds (distance) C4'-P energy: -130.554 bonds (distance) P-C4' energy: -156.971 flat angles C4'-P-C4' energy: -142.013 flat angles P-C4'-P energy: -90.318 tors. eta vs tors. theta energy: -186.362 Dist. restrs. and SS energy: 9.294 (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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2238.068707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.068707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.783901 (E_RNA) where: Base-Base interactions energy: -1554.000 where: short stacking energy: -634.477 Base-Backbone interact. energy: -0.593 local terms energy: -690.190172 where: bonds (distance) C4'-P energy: -118.196 bonds (distance) P-C4' energy: -128.149 flat angles C4'-P-C4' energy: -168.854 flat angles P-C4'-P energy: -83.614 tors. eta vs tors. theta energy: -191.378 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2156.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.361706 (E_RNA) where: Base-Base interactions energy: -1495.432 where: short stacking energy: -616.039 Base-Backbone interact. energy: -1.560 local terms energy: -666.369583 where: bonds (distance) C4'-P energy: -116.563 bonds (distance) P-C4' energy: -140.351 flat angles C4'-P-C4' energy: -149.593 flat angles P-C4'-P energy: -78.663 tors. eta vs tors. theta energy: -181.201 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1993.412045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.412045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.080919 (E_RNA) where: Base-Base interactions energy: -1382.215 where: short stacking energy: -551.893 Base-Backbone interact. energy: -1.520 local terms energy: -614.346025 where: bonds (distance) C4'-P energy: -116.080 bonds (distance) P-C4' energy: -133.773 flat angles C4'-P-C4' energy: -124.353 flat angles P-C4'-P energy: -85.459 tors. eta vs tors. theta energy: -154.681 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1920.311621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.311621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.548070 (E_RNA) where: Base-Base interactions energy: -1366.660 where: short stacking energy: -538.227 Base-Backbone interact. energy: 6.311 local terms energy: -572.199330 where: bonds (distance) C4'-P energy: -108.005 bonds (distance) P-C4' energy: -124.085 flat angles C4'-P-C4' energy: -117.792 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -142.704 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2802.904049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.904049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.801812 (E_RNA) where: Base-Base interactions energy: -1915.642 where: short stacking energy: -821.201 Base-Backbone interact. energy: -3.679 local terms energy: -888.480838 where: bonds (distance) C4'-P energy: -156.499 bonds (distance) P-C4' energy: -160.201 flat angles C4'-P-C4' energy: -173.213 flat angles P-C4'-P energy: -143.203 tors. eta vs tors. theta energy: -255.366 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2734.312847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.312847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.193733 (E_RNA) where: Base-Base interactions energy: -1888.058 where: short stacking energy: -782.200 Base-Backbone interact. energy: -2.104 local terms energy: -846.032057 where: bonds (distance) C4'-P energy: -144.751 bonds (distance) P-C4' energy: -160.751 flat angles C4'-P-C4' energy: -175.011 flat angles P-C4'-P energy: -130.301 tors. eta vs tors. theta energy: -235.219 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2557.291698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.291698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.736449 (E_RNA) where: Base-Base interactions energy: -1769.537 where: short stacking energy: -720.265 Base-Backbone interact. energy: -4.823 local terms energy: -785.376236 where: bonds (distance) C4'-P energy: -144.021 bonds (distance) P-C4' energy: -150.251 flat angles C4'-P-C4' energy: -164.411 flat angles P-C4'-P energy: -113.909 tors. eta vs tors. theta energy: -212.785 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2489.827918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.827918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.335262 (E_RNA) where: Base-Base interactions energy: -1713.791 where: short stacking energy: -721.454 Base-Backbone interact. energy: -1.868 local terms energy: -782.677091 where: bonds (distance) C4'-P energy: -149.512 bonds (distance) P-C4' energy: -141.724 flat angles C4'-P-C4' energy: -168.396 flat angles P-C4'-P energy: -102.945 tors. eta vs tors. theta energy: -220.101 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2358.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.780657 (E_RNA) where: Base-Base interactions energy: -1620.031 where: short stacking energy: -680.508 Base-Backbone interact. energy: -3.705 local terms energy: -739.044750 where: bonds (distance) C4'-P energy: -148.570 bonds (distance) P-C4' energy: -129.831 flat angles C4'-P-C4' energy: -161.847 flat angles P-C4'-P energy: -102.120 tors. eta vs tors. theta energy: -196.677 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2338.091894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.091894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.302963 (E_RNA) where: Base-Base interactions energy: -1625.074 where: short stacking energy: -684.108 Base-Backbone interact. energy: 0.499 local terms energy: -719.728437 where: bonds (distance) C4'-P energy: -120.296 bonds (distance) P-C4' energy: -134.759 flat angles C4'-P-C4' energy: -161.509 flat angles P-C4'-P energy: -107.262 tors. eta vs tors. theta energy: -195.903 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2226.959110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.959110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.225571 (E_RNA) where: Base-Base interactions energy: -1578.508 where: short stacking energy: -637.485 Base-Backbone interact. energy: 6.326 local terms energy: -663.043291 where: bonds (distance) C4'-P energy: -116.361 bonds (distance) P-C4' energy: -130.733 flat angles C4'-P-C4' energy: -141.892 flat angles P-C4'-P energy: -104.584 tors. eta vs tors. theta energy: -169.474 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2147.138688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.138688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.394877 (E_RNA) where: Base-Base interactions energy: -1523.020 where: short stacking energy: -622.249 Base-Backbone interact. energy: -3.907 local terms energy: -626.467979 where: bonds (distance) C4'-P energy: -101.883 bonds (distance) P-C4' energy: -133.333 flat angles C4'-P-C4' energy: -139.804 flat angles P-C4'-P energy: -78.427 tors. eta vs tors. theta energy: -173.021 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1977.723771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.723771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.058536 (E_RNA) where: Base-Base interactions energy: -1382.568 where: short stacking energy: -572.924 Base-Backbone interact. energy: 0.215 local terms energy: -607.706261 where: bonds (distance) C4'-P energy: -103.945 bonds (distance) P-C4' energy: -133.704 flat angles C4'-P-C4' energy: -136.417 flat angles P-C4'-P energy: -76.342 tors. eta vs tors. theta energy: -157.299 Dist. restrs. and SS energy: 12.335 (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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1902.222505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.222505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.152636 (E_RNA) where: Base-Base interactions energy: -1341.122 where: short stacking energy: -511.799 Base-Backbone interact. energy: -1.309 local terms energy: -567.721669 where: bonds (distance) C4'-P energy: -116.149 bonds (distance) P-C4' energy: -127.034 flat angles C4'-P-C4' energy: -139.292 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -128.837 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2782.731836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.731836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.285306 (E_RNA) where: Base-Base interactions energy: -1936.892 where: short stacking energy: -814.877 Base-Backbone interact. energy: -3.110 local terms energy: -848.283578 where: bonds (distance) C4'-P energy: -141.936 bonds (distance) P-C4' energy: -149.012 flat angles C4'-P-C4' energy: -187.037 flat angles P-C4'-P energy: -121.931 tors. eta vs tors. theta energy: -248.368 Dist. restrs. and SS energy: 5.553 (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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2692.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.711052 (E_RNA) where: Base-Base interactions energy: -1890.261 where: short stacking energy: -800.443 Base-Backbone interact. energy: -3.436 local terms energy: -803.014600 where: bonds (distance) C4'-P energy: -136.672 bonds (distance) P-C4' energy: -142.279 flat angles C4'-P-C4' energy: -174.102 flat angles P-C4'-P energy: -107.852 tors. eta vs tors. theta energy: -242.110 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2575.928222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.928222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.639445 (E_RNA) where: Base-Base interactions energy: -1780.276 where: short stacking energy: -738.320 Base-Backbone interact. energy: 0.884 local terms energy: -800.248144 where: bonds (distance) C4'-P energy: -145.791 bonds (distance) P-C4' energy: -161.795 flat angles C4'-P-C4' energy: -152.896 flat angles P-C4'-P energy: -113.188 tors. eta vs tors. theta energy: -226.578 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2520.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.862712 (E_RNA) where: Base-Base interactions energy: -1762.619 where: short stacking energy: -729.132 Base-Backbone interact. energy: -1.826 local terms energy: -759.417834 where: bonds (distance) C4'-P energy: -138.772 bonds (distance) P-C4' energy: -126.436 flat angles C4'-P-C4' energy: -167.216 flat angles P-C4'-P energy: -105.255 tors. eta vs tors. theta energy: -221.738 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2393.374314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.374314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.328411 (E_RNA) where: Base-Base interactions energy: -1683.290 where: short stacking energy: -698.053 Base-Backbone interact. energy: -0.816 local terms energy: -716.222236 where: bonds (distance) C4'-P energy: -129.504 bonds (distance) P-C4' energy: -132.179 flat angles C4'-P-C4' energy: -152.598 flat angles P-C4'-P energy: -98.767 tors. eta vs tors. theta energy: -203.175 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2256.603781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.603781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.266182 (E_RNA) where: Base-Base interactions energy: -1542.439 where: short stacking energy: -620.314 Base-Backbone interact. energy: -4.302 local terms energy: -712.525553 where: bonds (distance) C4'-P energy: -141.070 bonds (distance) P-C4' energy: -137.613 flat angles C4'-P-C4' energy: -160.808 flat angles P-C4'-P energy: -97.035 tors. eta vs tors. theta energy: -176.000 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2192.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.860071 (E_RNA) where: Base-Base interactions energy: -1544.600 where: short stacking energy: -627.400 Base-Backbone interact. energy: -2.442 local terms energy: -653.818059 where: bonds (distance) C4'-P energy: -111.325 bonds (distance) P-C4' energy: -119.664 flat angles C4'-P-C4' energy: -155.585 flat angles P-C4'-P energy: -88.498 tors. eta vs tors. theta energy: -178.746 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2168.391581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.391581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.769289 (E_RNA) where: Base-Base interactions energy: -1474.121 where: short stacking energy: -621.440 Base-Backbone interact. energy: -2.574 local terms energy: -695.074670 where: bonds (distance) C4'-P energy: -139.812 bonds (distance) P-C4' energy: -132.927 flat angles C4'-P-C4' energy: -147.365 flat angles P-C4'-P energy: -89.336 tors. eta vs tors. theta energy: -185.635 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1984.199995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.199995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.036524 (E_RNA) where: Base-Base interactions energy: -1403.734 where: short stacking energy: -558.337 Base-Backbone interact. energy: -2.143 local terms energy: -585.158964 where: bonds (distance) C4'-P energy: -119.553 bonds (distance) P-C4' energy: -118.453 flat angles C4'-P-C4' energy: -137.169 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -150.207 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1954.119567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.119567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.630698 (E_RNA) where: Base-Base interactions energy: -1366.752 where: short stacking energy: -553.900 Base-Backbone interact. energy: -0.320 local terms energy: -591.559389 where: bonds (distance) C4'-P energy: -114.954 bonds (distance) P-C4' energy: -110.747 flat angles C4'-P-C4' energy: -129.952 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -155.949 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2767.631056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.631056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.725917 (E_RNA) where: Base-Base interactions energy: -1908.310 where: short stacking energy: -819.670 Base-Backbone interact. energy: -3.143 local terms energy: -861.272461 where: bonds (distance) C4'-P energy: -149.147 bonds (distance) P-C4' energy: -153.207 flat angles C4'-P-C4' energy: -185.118 flat angles P-C4'-P energy: -121.122 tors. eta vs tors. theta energy: -252.678 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2724.263301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.263301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.113562 (E_RNA) where: Base-Base interactions energy: -1905.993 where: short stacking energy: -792.630 Base-Backbone interact. energy: -6.050 local terms energy: -816.070606 where: bonds (distance) C4'-P energy: -149.617 bonds (distance) P-C4' energy: -137.135 flat angles C4'-P-C4' energy: -175.645 flat angles P-C4'-P energy: -106.734 tors. eta vs tors. theta energy: -246.940 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2565.971358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.971358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.292069 (E_RNA) where: Base-Base interactions energy: -1796.773 where: short stacking energy: -751.227 Base-Backbone interact. energy: -2.868 local terms energy: -768.650467 where: bonds (distance) C4'-P energy: -136.287 bonds (distance) P-C4' energy: -136.979 flat angles C4'-P-C4' energy: -152.330 flat angles P-C4'-P energy: -120.115 tors. eta vs tors. theta energy: -222.941 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2469.668310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.668310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.689997 (E_RNA) where: Base-Base interactions energy: -1712.183 where: short stacking energy: -714.144 Base-Backbone interact. energy: -1.847 local terms energy: -760.660308 where: bonds (distance) C4'-P energy: -151.982 bonds (distance) P-C4' energy: -138.380 flat angles C4'-P-C4' energy: -151.643 flat angles P-C4'-P energy: -102.392 tors. eta vs tors. theta energy: -216.263 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2394.710589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.710589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.144708 (E_RNA) where: Base-Base interactions energy: -1676.199 where: short stacking energy: -685.527 Base-Backbone interact. energy: -2.733 local terms energy: -722.212641 where: bonds (distance) C4'-P energy: -120.119 bonds (distance) P-C4' energy: -125.573 flat angles C4'-P-C4' energy: -163.294 flat angles P-C4'-P energy: -101.729 tors. eta vs tors. theta energy: -211.497 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2316.053779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.053779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.461162 (E_RNA) where: Base-Base interactions energy: -1585.427 where: short stacking energy: -638.754 Base-Backbone interact. energy: -0.583 local terms energy: -740.450792 where: bonds (distance) C4'-P energy: -144.868 bonds (distance) P-C4' energy: -127.246 flat angles C4'-P-C4' energy: -159.105 flat angles P-C4'-P energy: -103.074 tors. eta vs tors. theta energy: -206.158 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2196.539110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.539110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.772476 (E_RNA) where: Base-Base interactions energy: -1550.801 where: short stacking energy: -646.658 Base-Backbone interact. energy: -3.494 local terms energy: -646.476957 where: bonds (distance) C4'-P energy: -105.866 bonds (distance) P-C4' energy: -125.214 flat angles C4'-P-C4' energy: -154.702 flat angles P-C4'-P energy: -75.011 tors. eta vs tors. theta energy: -185.683 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2140.525803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.525803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.048126 (E_RNA) where: Base-Base interactions energy: -1465.716 where: short stacking energy: -625.494 Base-Backbone interact. energy: 0.475 local terms energy: -680.806314 where: bonds (distance) C4'-P energy: -122.359 bonds (distance) P-C4' energy: -141.921 flat angles C4'-P-C4' energy: -149.624 flat angles P-C4'-P energy: -93.130 tors. eta vs tors. theta energy: -173.772 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2009.031356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.031356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.574916 (E_RNA) where: Base-Base interactions energy: -1392.074 where: short stacking energy: -553.261 Base-Backbone interact. energy: -0.155 local terms energy: -624.345603 where: bonds (distance) C4'-P energy: -135.975 bonds (distance) P-C4' energy: -110.571 flat angles C4'-P-C4' energy: -134.253 flat angles P-C4'-P energy: -92.629 tors. eta vs tors. theta energy: -150.917 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1939.984471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.984471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.752004 (E_RNA) where: Base-Base interactions energy: -1369.483 where: short stacking energy: -536.179 Base-Backbone interact. energy: 10.183 local terms energy: -588.452913 where: bonds (distance) C4'-P energy: -119.073 bonds (distance) P-C4' energy: -118.157 flat angles C4'-P-C4' energy: -129.871 flat angles P-C4'-P energy: -72.573 tors. eta vs tors. theta energy: -148.778 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2735.484141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.045061 (E_RNA) where: Base-Base interactions energy: -1902.824 where: short stacking energy: -805.832 Base-Backbone interact. energy: 4.391 local terms energy: -840.612079 where: bonds (distance) C4'-P energy: -155.141 bonds (distance) P-C4' energy: -152.541 flat angles C4'-P-C4' energy: -174.871 flat angles P-C4'-P energy: -118.992 tors. eta vs tors. theta energy: -239.068 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2714.922991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.922991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.710038 (E_RNA) where: Base-Base interactions energy: -1861.601 where: short stacking energy: -792.405 Base-Backbone interact. energy: -1.407 local terms energy: -854.701957 where: bonds (distance) C4'-P energy: -157.736 bonds (distance) P-C4' energy: -155.480 flat angles C4'-P-C4' energy: -178.124 flat angles P-C4'-P energy: -117.562 tors. eta vs tors. theta energy: -245.800 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2541.720017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.720017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.257422 (E_RNA) where: Base-Base interactions energy: -1738.543 where: short stacking energy: -723.163 Base-Backbone interact. energy: -5.994 local terms energy: -799.719992 where: bonds (distance) C4'-P energy: -154.932 bonds (distance) P-C4' energy: -155.018 flat angles C4'-P-C4' energy: -161.511 flat angles P-C4'-P energy: -115.734 tors. eta vs tors. theta energy: -212.525 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2424.120071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.120071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.833486 (E_RNA) where: Base-Base interactions energy: -1697.284 where: short stacking energy: -674.367 Base-Backbone interact. energy: -2.363 local terms energy: -727.186053 where: bonds (distance) C4'-P energy: -145.810 bonds (distance) P-C4' energy: -132.281 flat angles C4'-P-C4' energy: -156.865 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -198.665 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2318.387082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.387082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.433504 (E_RNA) where: Base-Base interactions energy: -1601.796 where: short stacking energy: -677.442 Base-Backbone interact. energy: -5.098 local terms energy: -720.539647 where: bonds (distance) C4'-P energy: -128.813 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -160.387 flat angles P-C4'-P energy: -105.517 tors. eta vs tors. theta energy: -187.859 Dist. restrs. and SS energy: 9.046 (S_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: 260 Temperature: 1.150000 Total energy: -2329.036035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.036035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.860686 (E_RNA) where: Base-Base interactions energy: -1660.317 where: short stacking energy: -699.674 Base-Backbone interact. energy: -2.293 local terms energy: -674.250133 where: bonds (distance) C4'-P energy: -111.435 bonds (distance) P-C4' energy: -132.929 flat angles C4'-P-C4' energy: -149.392 flat angles P-C4'-P energy: -77.041 tors. eta vs tors. theta energy: -203.452 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2158.884009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.884009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.263804 (E_RNA) where: Base-Base interactions energy: -1509.013 where: short stacking energy: -621.622 Base-Backbone interact. energy: -0.368 local terms energy: -651.883044 where: bonds (distance) C4'-P energy: -114.786 bonds (distance) P-C4' energy: -135.692 flat angles C4'-P-C4' energy: -151.882 flat angles P-C4'-P energy: -73.642 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2115.362868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.362868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.562282 (E_RNA) where: Base-Base interactions energy: -1479.405 where: short stacking energy: -595.062 Base-Backbone interact. energy: 1.220 local terms energy: -643.376530 where: bonds (distance) C4'-P energy: -114.574 bonds (distance) P-C4' energy: -119.057 flat angles C4'-P-C4' energy: -143.023 flat angles P-C4'-P energy: -102.213 tors. eta vs tors. theta energy: -164.509 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -2050.291835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.291835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.645545 (E_RNA) where: Base-Base interactions energy: -1463.931 where: short stacking energy: -615.323 Base-Backbone interact. energy: -2.136 local terms energy: -587.579198 where: bonds (distance) C4'-P energy: -104.891 bonds (distance) P-C4' energy: -108.717 flat angles C4'-P-C4' energy: -122.027 flat angles P-C4'-P energy: -83.087 tors. eta vs tors. theta energy: -168.857 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1905.946096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.946096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.886179 (E_RNA) where: Base-Base interactions energy: -1328.363 where: short stacking energy: -540.235 Base-Backbone interact. energy: 1.200 local terms energy: -589.722738 where: bonds (distance) C4'-P energy: -128.158 bonds (distance) P-C4' energy: -112.118 flat angles C4'-P-C4' energy: -129.882 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -150.413 Dist. restrs. and SS energy: 10.940 (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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2777.187652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.187652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.718762 (E_RNA) where: Base-Base interactions energy: -1907.450 where: short stacking energy: -821.888 Base-Backbone interact. energy: -4.798 local terms energy: -870.470770 where: bonds (distance) C4'-P energy: -152.127 bonds (distance) P-C4' energy: -155.869 flat angles C4'-P-C4' energy: -180.063 flat angles P-C4'-P energy: -126.589 tors. eta vs tors. theta energy: -255.822 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2707.740471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.740471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.199371 (E_RNA) where: Base-Base interactions energy: -1901.358 where: short stacking energy: -818.113 Base-Backbone interact. energy: -1.888 local terms energy: -805.953529 where: bonds (distance) C4'-P energy: -155.624 bonds (distance) P-C4' energy: -136.762 flat angles C4'-P-C4' energy: -166.537 flat angles P-C4'-P energy: -102.136 tors. eta vs tors. theta energy: -244.895 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2561.069339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.069339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.050085 (E_RNA) where: Base-Base interactions energy: -1761.004 where: short stacking energy: -726.069 Base-Backbone interact. energy: -0.036 local terms energy: -804.010050 where: bonds (distance) C4'-P energy: -158.704 bonds (distance) P-C4' energy: -142.121 flat angles C4'-P-C4' energy: -166.904 flat angles P-C4'-P energy: -111.012 tors. eta vs tors. theta energy: -225.269 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2493.948070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.948070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.426543 (E_RNA) where: Base-Base interactions energy: -1711.845 where: short stacking energy: -730.930 Base-Backbone interact. energy: 0.696 local terms energy: -786.277453 where: bonds (distance) C4'-P energy: -132.570 bonds (distance) P-C4' energy: -147.692 flat angles C4'-P-C4' energy: -161.821 flat angles P-C4'-P energy: -119.209 tors. eta vs tors. theta energy: -224.986 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2431.165646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.165646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.782167 (E_RNA) where: Base-Base interactions energy: -1695.779 where: short stacking energy: -684.418 Base-Backbone interact. energy: -4.018 local terms energy: -739.985172 where: bonds (distance) C4'-P energy: -124.614 bonds (distance) P-C4' energy: -145.315 flat angles C4'-P-C4' energy: -150.501 flat angles P-C4'-P energy: -110.777 tors. eta vs tors. theta energy: -208.777 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2302.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.202336 (E_RNA) where: Base-Base interactions energy: -1598.146 where: short stacking energy: -662.264 Base-Backbone interact. energy: -2.231 local terms energy: -713.826214 where: bonds (distance) C4'-P energy: -120.828 bonds (distance) P-C4' energy: -130.506 flat angles C4'-P-C4' energy: -160.091 flat angles P-C4'-P energy: -102.863 tors. eta vs tors. theta energy: -199.539 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2193.349578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.349578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.127589 (E_RNA) where: Base-Base interactions energy: -1542.057 where: short stacking energy: -627.930 Base-Backbone interact. energy: -2.457 local terms energy: -656.613083 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -132.221 flat angles C4'-P-C4' energy: -126.176 flat angles P-C4'-P energy: -96.154 tors. eta vs tors. theta energy: -181.427 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2141.284299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.284299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.219763 (E_RNA) where: Base-Base interactions energy: -1508.268 where: short stacking energy: -628.689 Base-Backbone interact. energy: -0.901 local terms energy: -636.050243 where: bonds (distance) C4'-P energy: -121.663 bonds (distance) P-C4' energy: -119.683 flat angles C4'-P-C4' energy: -129.952 flat angles P-C4'-P energy: -87.872 tors. eta vs tors. theta energy: -176.880 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2052.612187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.612187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.666476 (E_RNA) where: Base-Base interactions energy: -1452.813 where: short stacking energy: -587.923 Base-Backbone interact. energy: 1.607 local terms energy: -607.460246 where: bonds (distance) C4'-P energy: -107.619 bonds (distance) P-C4' energy: -108.748 flat angles C4'-P-C4' energy: -135.741 flat angles P-C4'-P energy: -83.743 tors. eta vs tors. theta energy: -171.609 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1883.012060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.012060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.105963 (E_RNA) where: Base-Base interactions energy: -1322.156 where: short stacking energy: -509.444 Base-Backbone interact. energy: -3.001 local terms energy: -560.949440 where: bonds (distance) C4'-P energy: -109.027 bonds (distance) P-C4' energy: -123.640 flat angles C4'-P-C4' energy: -126.052 flat angles P-C4'-P energy: -73.044 tors. eta vs tors. theta energy: -129.186 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2753.737163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.737163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.958887 (E_RNA) where: Base-Base interactions energy: -1913.340 where: short stacking energy: -803.716 Base-Backbone interact. energy: -4.276 local terms energy: -838.342217 where: bonds (distance) C4'-P energy: -148.520 bonds (distance) P-C4' energy: -152.542 flat angles C4'-P-C4' energy: -175.278 flat angles P-C4'-P energy: -123.873 tors. eta vs tors. theta energy: -238.130 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2734.818532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.818532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.026190 (E_RNA) where: Base-Base interactions energy: -1891.498 where: short stacking energy: -812.828 Base-Backbone interact. energy: 4.335 local terms energy: -851.863842 where: bonds (distance) C4'-P energy: -148.778 bonds (distance) P-C4' energy: -153.651 flat angles C4'-P-C4' energy: -183.493 flat angles P-C4'-P energy: -120.231 tors. eta vs tors. theta energy: -245.712 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2594.837368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.837368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.126282 (E_RNA) where: Base-Base interactions energy: -1793.052 where: short stacking energy: -746.708 Base-Backbone interact. energy: -3.497 local terms energy: -800.577238 where: bonds (distance) C4'-P energy: -125.315 bonds (distance) P-C4' energy: -149.430 flat angles C4'-P-C4' energy: -182.157 flat angles P-C4'-P energy: -119.002 tors. eta vs tors. theta energy: -224.674 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2473.338065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.338065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.812126 (E_RNA) where: Base-Base interactions energy: -1737.547 where: short stacking energy: -720.403 Base-Backbone interact. energy: -3.280 local terms energy: -735.985822 where: bonds (distance) C4'-P energy: -130.618 bonds (distance) P-C4' energy: -149.955 flat angles C4'-P-C4' energy: -159.079 flat angles P-C4'-P energy: -94.009 tors. eta vs tors. theta energy: -202.325 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: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2433.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.028352 (E_RNA) where: Base-Base interactions energy: -1693.370 where: short stacking energy: -696.853 Base-Backbone interact. energy: 0.099 local terms energy: -748.757167 where: bonds (distance) C4'-P energy: -137.900 bonds (distance) P-C4' energy: -153.205 flat angles C4'-P-C4' energy: -162.611 flat angles P-C4'-P energy: -103.135 tors. eta vs tors. theta energy: -191.906 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2344.154532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.154532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.785679 (E_RNA) where: Base-Base interactions energy: -1656.250 where: short stacking energy: -676.104 Base-Backbone interact. energy: -2.062 local terms energy: -689.472800 where: bonds (distance) C4'-P energy: -125.809 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -160.795 flat angles P-C4'-P energy: -95.939 tors. eta vs tors. theta energy: -184.860 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2226.327918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.327918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.665397 (E_RNA) where: Base-Base interactions energy: -1533.429 where: short stacking energy: -617.142 Base-Backbone interact. energy: -4.619 local terms energy: -695.617583 where: bonds (distance) C4'-P energy: -130.605 bonds (distance) P-C4' energy: -141.066 flat angles C4'-P-C4' energy: -150.503 flat angles P-C4'-P energy: -93.825 tors. eta vs tors. theta energy: -179.619 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2164.534373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.534373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.209392 (E_RNA) where: Base-Base interactions energy: -1510.389 where: short stacking energy: -607.675 Base-Backbone interact. energy: -3.777 local terms energy: -653.043341 where: bonds (distance) C4'-P energy: -120.007 bonds (distance) P-C4' energy: -122.752 flat angles C4'-P-C4' energy: -151.177 flat angles P-C4'-P energy: -80.088 tors. eta vs tors. theta energy: -179.019 Dist. restrs. and SS energy: 2.675 (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: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2055.931250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.931250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.151283 (E_RNA) where: Base-Base interactions energy: -1425.354 where: short stacking energy: -571.075 Base-Backbone interact. energy: -2.782 local terms energy: -633.015389 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -128.714 flat angles C4'-P-C4' energy: -128.000 flat angles P-C4'-P energy: -90.680 tors. eta vs tors. theta energy: -165.461 Dist. restrs. and SS energy: 5.220 (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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1885.088627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.088627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.213440 (E_RNA) where: Base-Base interactions energy: -1318.004 where: short stacking energy: -526.092 Base-Backbone interact. energy: 3.321 local terms energy: -581.530280 where: bonds (distance) C4'-P energy: -123.345 bonds (distance) P-C4' energy: -121.822 flat angles C4'-P-C4' energy: -132.959 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -141.585 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2753.255263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.255263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.925852 (E_RNA) where: Base-Base interactions energy: -1914.114 where: short stacking energy: -823.278 Base-Backbone interact. energy: 5.560 local terms energy: -847.371838 where: bonds (distance) C4'-P energy: -150.501 bonds (distance) P-C4' energy: -149.836 flat angles C4'-P-C4' energy: -178.025 flat angles P-C4'-P energy: -117.522 tors. eta vs tors. theta energy: -251.489 Dist. restrs. and SS energy: 2.671 (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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2680.493011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.493011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.809603 (E_RNA) where: Base-Base interactions energy: -1850.353 where: short stacking energy: -791.619 Base-Backbone interact. energy: -1.703 local terms energy: -831.753231 where: bonds (distance) C4'-P energy: -155.452 bonds (distance) P-C4' energy: -146.040 flat angles C4'-P-C4' energy: -178.836 flat angles P-C4'-P energy: -117.027 tors. eta vs tors. theta energy: -234.398 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2564.694080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.694080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.950105 (E_RNA) where: Base-Base interactions energy: -1797.075 where: short stacking energy: -773.714 Base-Backbone interact. energy: 0.136 local terms energy: -772.010889 where: bonds (distance) C4'-P energy: -134.179 bonds (distance) P-C4' energy: -143.651 flat angles C4'-P-C4' energy: -160.019 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -228.589 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2454.961602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.961602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.913986 (E_RNA) where: Base-Base interactions energy: -1703.268 where: short stacking energy: -723.514 Base-Backbone interact. energy: 0.398 local terms energy: -758.043988 where: bonds (distance) C4'-P energy: -136.784 bonds (distance) P-C4' energy: -160.252 flat angles C4'-P-C4' energy: -157.015 flat angles P-C4'-P energy: -93.610 tors. eta vs tors. theta energy: -210.382 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2407.070077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.070077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.511174 (E_RNA) where: Base-Base interactions energy: -1668.952 where: short stacking energy: -705.826 Base-Backbone interact. energy: -2.727 local terms energy: -739.832847 where: bonds (distance) C4'-P energy: -134.095 bonds (distance) P-C4' energy: -142.107 flat angles C4'-P-C4' energy: -150.883 flat angles P-C4'-P energy: -108.327 tors. eta vs tors. theta energy: -204.421 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2332.670004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.670004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.246538 (E_RNA) where: Base-Base interactions energy: -1623.308 where: short stacking energy: -666.875 Base-Backbone interact. energy: -1.652 local terms energy: -715.286043 where: bonds (distance) C4'-P energy: -134.744 bonds (distance) P-C4' energy: -138.979 flat angles C4'-P-C4' energy: -138.428 flat angles P-C4'-P energy: -103.707 tors. eta vs tors. theta energy: -199.428 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2209.270881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.270881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.974510 (E_RNA) where: Base-Base interactions energy: -1551.862 where: short stacking energy: -632.519 Base-Backbone interact. energy: -1.790 local terms energy: -658.321993 where: bonds (distance) C4'-P energy: -104.165 bonds (distance) P-C4' energy: -138.884 flat angles C4'-P-C4' energy: -148.904 flat angles P-C4'-P energy: -89.634 tors. eta vs tors. theta energy: -176.735 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2135.184214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.142956 (E_RNA) where: Base-Base interactions energy: -1522.599 where: short stacking energy: -627.890 Base-Backbone interact. energy: -4.256 local terms energy: -611.288226 where: bonds (distance) C4'-P energy: -108.663 bonds (distance) P-C4' energy: -110.575 flat angles C4'-P-C4' energy: -138.479 flat angles P-C4'-P energy: -86.506 tors. eta vs tors. theta energy: -167.066 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2015.750413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.750413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.570424 (E_RNA) where: Base-Base interactions energy: -1418.201 where: short stacking energy: -565.692 Base-Backbone interact. energy: -2.512 local terms energy: -601.857449 where: bonds (distance) C4'-P energy: -124.084 bonds (distance) P-C4' energy: -125.929 flat angles C4'-P-C4' energy: -127.336 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -152.461 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1869.944365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.944365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.201730 (E_RNA) where: Base-Base interactions energy: -1295.073 where: short stacking energy: -520.021 Base-Backbone interact. energy: -2.268 local terms energy: -583.861002 where: bonds (distance) C4'-P energy: -118.656 bonds (distance) P-C4' energy: -130.860 flat angles C4'-P-C4' energy: -136.096 flat angles P-C4'-P energy: -75.547 tors. eta vs tors. theta energy: -122.701 Dist. restrs. and SS energy: 11.257 (S_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: 264 Temperature: 0.900000 Total energy: -2785.631551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.631551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.357717 (E_RNA) where: Base-Base interactions energy: -1935.833 where: short stacking energy: -831.990 Base-Backbone interact. energy: -3.219 local terms energy: -851.306120 where: bonds (distance) C4'-P energy: -141.979 bonds (distance) P-C4' energy: -150.898 flat angles C4'-P-C4' energy: -181.476 flat angles P-C4'-P energy: -126.812 tors. eta vs tors. theta energy: -250.141 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2685.013430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.013430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.420303 (E_RNA) where: Base-Base interactions energy: -1846.894 where: short stacking energy: -801.746 Base-Backbone interact. energy: -0.373 local terms energy: -840.153308 where: bonds (distance) C4'-P energy: -143.039 bonds (distance) P-C4' energy: -151.419 flat angles C4'-P-C4' energy: -174.142 flat angles P-C4'-P energy: -130.175 tors. eta vs tors. theta energy: -241.378 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2560.906400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.906400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.911994 (E_RNA) where: Base-Base interactions energy: -1768.981 where: short stacking energy: -754.329 Base-Backbone interact. energy: -2.844 local terms energy: -794.086893 where: bonds (distance) C4'-P energy: -128.639 bonds (distance) P-C4' energy: -148.206 flat angles C4'-P-C4' energy: -169.966 flat angles P-C4'-P energy: -119.703 tors. eta vs tors. theta energy: -227.573 Dist. restrs. and SS energy: 5.006 (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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2474.469269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.469269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.676419 (E_RNA) where: Base-Base interactions energy: -1756.226 where: short stacking energy: -753.808 Base-Backbone interact. energy: 0.675 local terms energy: -729.125574 where: bonds (distance) C4'-P energy: -123.757 bonds (distance) P-C4' energy: -131.582 flat angles C4'-P-C4' energy: -162.317 flat angles P-C4'-P energy: -95.922 tors. eta vs tors. theta energy: -215.549 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2421.407075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.407075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.480308 (E_RNA) where: Base-Base interactions energy: -1702.894 where: short stacking energy: -693.395 Base-Backbone interact. energy: -3.184 local terms energy: -717.402421 where: bonds (distance) C4'-P energy: -129.272 bonds (distance) P-C4' energy: -131.459 flat angles C4'-P-C4' energy: -156.445 flat angles P-C4'-P energy: -92.237 tors. eta vs tors. theta energy: -207.989 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2320.927981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.927981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.880903 (E_RNA) where: Base-Base interactions energy: -1649.801 where: short stacking energy: -685.438 Base-Backbone interact. energy: 2.070 local terms energy: -680.149399 where: bonds (distance) C4'-P energy: -116.347 bonds (distance) P-C4' energy: -123.480 flat angles C4'-P-C4' energy: -156.290 flat angles P-C4'-P energy: -87.686 tors. eta vs tors. theta energy: -196.347 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2223.737312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.737312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.284003 (E_RNA) where: Base-Base interactions energy: -1505.267 where: short stacking energy: -631.105 Base-Backbone interact. energy: 0.143 local terms energy: -723.159505 where: bonds (distance) C4'-P energy: -136.952 bonds (distance) P-C4' energy: -139.066 flat angles C4'-P-C4' energy: -162.941 flat angles P-C4'-P energy: -101.409 tors. eta vs tors. theta energy: -182.791 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2152.256136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.256136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.057392 (E_RNA) where: Base-Base interactions energy: -1516.305 where: short stacking energy: -607.275 Base-Backbone interact. energy: -3.037 local terms energy: -636.715216 where: bonds (distance) C4'-P energy: -117.644 bonds (distance) P-C4' energy: -116.523 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -93.004 tors. eta vs tors. theta energy: -175.733 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2010.514025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.514025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.321396 (E_RNA) where: Base-Base interactions energy: -1412.011 where: short stacking energy: -561.081 Base-Backbone interact. energy: 10.546 local terms energy: -614.856802 where: bonds (distance) C4'-P energy: -124.766 bonds (distance) P-C4' energy: -112.376 flat angles C4'-P-C4' energy: -151.068 flat angles P-C4'-P energy: -85.616 tors. eta vs tors. theta energy: -141.030 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1892.220050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.220050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.809689 (E_RNA) where: Base-Base interactions energy: -1323.706 where: short stacking energy: -543.451 Base-Backbone interact. energy: -3.327 local terms energy: -569.776726 where: bonds (distance) C4'-P energy: -92.800 bonds (distance) P-C4' energy: -123.991 flat angles C4'-P-C4' energy: -129.298 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -152.475 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2804.638983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.638983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.241255 (E_RNA) where: Base-Base interactions energy: -1940.818 where: short stacking energy: -828.634 Base-Backbone interact. energy: -2.561 local terms energy: -863.862143 where: bonds (distance) C4'-P energy: -156.624 bonds (distance) P-C4' energy: -145.381 flat angles C4'-P-C4' energy: -183.574 flat angles P-C4'-P energy: -128.871 tors. eta vs tors. theta energy: -249.412 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2699.686008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.686008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.276617 (E_RNA) where: Base-Base interactions energy: -1891.208 where: short stacking energy: -778.066 Base-Backbone interact. energy: -3.469 local terms energy: -807.600021 where: bonds (distance) C4'-P energy: -157.604 bonds (distance) P-C4' energy: -139.501 flat angles C4'-P-C4' energy: -166.941 flat angles P-C4'-P energy: -115.192 tors. eta vs tors. theta energy: -228.363 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2545.482439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.482439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.325336 (E_RNA) where: Base-Base interactions energy: -1768.527 where: short stacking energy: -737.609 Base-Backbone interact. energy: -2.732 local terms energy: -777.066838 where: bonds (distance) C4'-P energy: -137.617 bonds (distance) P-C4' energy: -145.365 flat angles C4'-P-C4' energy: -163.034 flat angles P-C4'-P energy: -106.413 tors. eta vs tors. theta energy: -224.638 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2454.543970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.543970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.807914 (E_RNA) where: Base-Base interactions energy: -1713.766 where: short stacking energy: -707.567 Base-Backbone interact. energy: -2.631 local terms energy: -745.410878 where: bonds (distance) C4'-P energy: -133.325 bonds (distance) P-C4' energy: -130.691 flat angles C4'-P-C4' energy: -162.474 flat angles P-C4'-P energy: -107.480 tors. eta vs tors. theta energy: -211.441 Dist. restrs. and SS energy: 7.264 (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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2440.199858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.199858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.373619 (E_RNA) where: Base-Base interactions energy: -1716.460 where: short stacking energy: -715.983 Base-Backbone interact. energy: -0.320 local terms energy: -726.594027 where: bonds (distance) C4'-P energy: -127.166 bonds (distance) P-C4' energy: -128.223 flat angles C4'-P-C4' energy: -160.831 flat angles P-C4'-P energy: -99.836 tors. eta vs tors. theta energy: -210.538 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2338.846059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.846059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.695954 (E_RNA) where: Base-Base interactions energy: -1641.498 where: short stacking energy: -692.103 Base-Backbone interact. energy: 1.241 local terms energy: -703.438668 where: bonds (distance) C4'-P energy: -112.043 bonds (distance) P-C4' energy: -137.656 flat angles C4'-P-C4' energy: -150.373 flat angles P-C4'-P energy: -106.988 tors. eta vs tors. theta energy: -196.379 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2211.465711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.465711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.199150 (E_RNA) where: Base-Base interactions energy: -1520.771 where: short stacking energy: -631.195 Base-Backbone interact. energy: -2.521 local terms energy: -691.907124 where: bonds (distance) C4'-P energy: -131.302 bonds (distance) P-C4' energy: -138.381 flat angles C4'-P-C4' energy: -152.406 flat angles P-C4'-P energy: -88.440 tors. eta vs tors. theta energy: -181.379 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2128.984903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.984903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.072520 (E_RNA) where: Base-Base interactions energy: -1464.296 where: short stacking energy: -585.426 Base-Backbone interact. energy: 0.324 local terms energy: -668.099711 where: bonds (distance) C4'-P energy: -128.574 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -147.411 flat angles P-C4'-P energy: -83.195 tors. eta vs tors. theta energy: -172.384 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2065.899938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.899938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.253259 (E_RNA) where: Base-Base interactions energy: -1477.235 where: short stacking energy: -587.495 Base-Backbone interact. energy: 3.722 local terms energy: -595.739652 where: bonds (distance) C4'-P energy: -123.485 bonds (distance) P-C4' energy: -103.724 flat angles C4'-P-C4' energy: -139.068 flat angles P-C4'-P energy: -69.855 tors. eta vs tors. theta energy: -159.607 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1885.646144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.646144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.028616 (E_RNA) where: Base-Base interactions energy: -1325.681 where: short stacking energy: -504.011 Base-Backbone interact. energy: -0.318 local terms energy: -572.029957 where: bonds (distance) C4'-P energy: -123.286 bonds (distance) P-C4' energy: -127.215 flat angles C4'-P-C4' energy: -108.728 flat angles P-C4'-P energy: -86.796 tors. eta vs tors. theta energy: -126.005 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2792.875790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.875790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.236056 (E_RNA) where: Base-Base interactions energy: -1925.572 where: short stacking energy: -819.467 Base-Backbone interact. energy: -4.319 local terms energy: -868.345677 where: bonds (distance) C4'-P energy: -149.449 bonds (distance) P-C4' energy: -165.589 flat angles C4'-P-C4' energy: -180.467 flat angles P-C4'-P energy: -124.181 tors. eta vs tors. theta energy: -248.660 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2695.660133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.660133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.027610 (E_RNA) where: Base-Base interactions energy: -1858.374 where: short stacking energy: -806.294 Base-Backbone interact. energy: -3.986 local terms energy: -839.667948 where: bonds (distance) C4'-P energy: -139.228 bonds (distance) P-C4' energy: -155.806 flat angles C4'-P-C4' energy: -176.846 flat angles P-C4'-P energy: -120.455 tors. eta vs tors. theta energy: -247.333 Dist. restrs. and SS energy: 6.367 (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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2570.861739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.861739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.995134 (E_RNA) where: Base-Base interactions energy: -1784.526 where: short stacking energy: -768.621 Base-Backbone interact. energy: -2.419 local terms energy: -790.050132 where: bonds (distance) C4'-P energy: -146.266 bonds (distance) P-C4' energy: -153.346 flat angles C4'-P-C4' energy: -162.725 flat angles P-C4'-P energy: -96.106 tors. eta vs tors. theta energy: -231.608 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2449.215166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.215166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.812596 (E_RNA) where: Base-Base interactions energy: -1718.510 where: short stacking energy: -721.660 Base-Backbone interact. energy: -2.324 local terms energy: -735.978218 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -135.371 flat angles C4'-P-C4' energy: -162.286 flat angles P-C4'-P energy: -93.977 tors. eta vs tors. theta energy: -208.482 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2432.376255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.376255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.481797 (E_RNA) where: Base-Base interactions energy: -1698.739 where: short stacking energy: -717.126 Base-Backbone interact. energy: -3.811 local terms energy: -733.932191 where: bonds (distance) C4'-P energy: -129.001 bonds (distance) P-C4' energy: -141.617 flat angles C4'-P-C4' energy: -170.536 flat angles P-C4'-P energy: -94.888 tors. eta vs tors. theta energy: -197.891 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2340.971516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.971516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.023418 (E_RNA) where: Base-Base interactions energy: -1633.764 where: short stacking energy: -675.367 Base-Backbone interact. energy: 2.301 local terms energy: -712.560550 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -134.787 flat angles C4'-P-C4' energy: -163.512 flat angles P-C4'-P energy: -94.055 tors. eta vs tors. theta energy: -203.029 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2243.762870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.762870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.872373 (E_RNA) where: Base-Base interactions energy: -1556.214 where: short stacking energy: -676.914 Base-Backbone interact. energy: 0.362 local terms energy: -690.019867 where: bonds (distance) C4'-P energy: -128.252 bonds (distance) P-C4' energy: -116.128 flat angles C4'-P-C4' energy: -161.610 flat angles P-C4'-P energy: -95.544 tors. eta vs tors. theta energy: -188.487 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2136.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.902863 (E_RNA) where: Base-Base interactions energy: -1482.105 where: short stacking energy: -607.751 Base-Backbone interact. energy: -2.124 local terms energy: -661.674352 where: bonds (distance) C4'-P energy: -134.090 bonds (distance) P-C4' energy: -119.254 flat angles C4'-P-C4' energy: -148.584 flat angles P-C4'-P energy: -83.579 tors. eta vs tors. theta energy: -176.166 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2035.405712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.405712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.397867 (E_RNA) where: Base-Base interactions energy: -1437.009 where: short stacking energy: -586.837 Base-Backbone interact. energy: -4.679 local terms energy: -597.709881 where: bonds (distance) C4'-P energy: -123.156 bonds (distance) P-C4' energy: -116.914 flat angles C4'-P-C4' energy: -129.911 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -145.434 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1928.001606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.136764 (E_RNA) where: Base-Base interactions energy: -1339.425 where: short stacking energy: -533.091 Base-Backbone interact. energy: 2.015 local terms energy: -599.726644 where: bonds (distance) C4'-P energy: -116.983 bonds (distance) P-C4' energy: -109.729 flat angles C4'-P-C4' energy: -125.511 flat angles P-C4'-P energy: -98.777 tors. eta vs tors. theta energy: -148.726 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2764.293155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.293155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.636705 (E_RNA) where: Base-Base interactions energy: -1909.000 where: short stacking energy: -822.432 Base-Backbone interact. energy: -7.696 local terms energy: -854.941426 where: bonds (distance) C4'-P energy: -156.664 bonds (distance) P-C4' energy: -150.984 flat angles C4'-P-C4' energy: -177.245 flat angles P-C4'-P energy: -113.066 tors. eta vs tors. theta energy: -256.981 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: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2700.650191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.650191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.018242 (E_RNA) where: Base-Base interactions energy: -1891.412 where: short stacking energy: -822.989 Base-Backbone interact. energy: -2.995 local terms energy: -810.610912 where: bonds (distance) C4'-P energy: -143.010 bonds (distance) P-C4' energy: -128.333 flat angles C4'-P-C4' energy: -177.898 flat angles P-C4'-P energy: -114.835 tors. eta vs tors. theta energy: -246.536 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2556.192300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.192300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.048889 (E_RNA) where: Base-Base interactions energy: -1797.478 where: short stacking energy: -745.020 Base-Backbone interact. energy: -4.039 local terms energy: -756.531746 where: bonds (distance) C4'-P energy: -141.915 bonds (distance) P-C4' energy: -134.165 flat angles C4'-P-C4' energy: -165.335 flat angles P-C4'-P energy: -102.779 tors. eta vs tors. theta energy: -212.339 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2473.005319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.005319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.967323 (E_RNA) where: Base-Base interactions energy: -1727.031 where: short stacking energy: -760.956 Base-Backbone interact. energy: -5.953 local terms energy: -746.983515 where: bonds (distance) C4'-P energy: -148.320 bonds (distance) P-C4' energy: -122.298 flat angles C4'-P-C4' energy: -161.294 flat angles P-C4'-P energy: -111.249 tors. eta vs tors. theta energy: -203.823 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2424.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.432015 (E_RNA) where: Base-Base interactions energy: -1680.317 where: short stacking energy: -715.030 Base-Backbone interact. energy: -2.554 local terms energy: -747.561694 where: bonds (distance) C4'-P energy: -146.353 bonds (distance) P-C4' energy: -131.697 flat angles C4'-P-C4' energy: -159.985 flat angles P-C4'-P energy: -88.769 tors. eta vs tors. theta energy: -220.758 Dist. restrs. and SS energy: 5.801 (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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2327.942728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.942728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.940514 (E_RNA) where: Base-Base interactions energy: -1613.547 where: short stacking energy: -681.450 Base-Backbone interact. energy: -3.002 local terms energy: -718.391094 where: bonds (distance) C4'-P energy: -126.194 bonds (distance) P-C4' energy: -128.054 flat angles C4'-P-C4' energy: -150.867 flat angles P-C4'-P energy: -116.306 tors. eta vs tors. theta energy: -196.969 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2255.807433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.574871 (E_RNA) where: Base-Base interactions energy: -1564.465 where: short stacking energy: -664.305 Base-Backbone interact. energy: 3.949 local terms energy: -700.058744 where: bonds (distance) C4'-P energy: -150.354 bonds (distance) P-C4' energy: -107.291 flat angles C4'-P-C4' energy: -160.507 flat angles P-C4'-P energy: -93.199 tors. eta vs tors. theta energy: -188.708 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2138.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.576726 (E_RNA) where: Base-Base interactions energy: -1503.742 where: short stacking energy: -646.839 Base-Backbone interact. energy: -2.490 local terms energy: -637.344876 where: bonds (distance) C4'-P energy: -118.057 bonds (distance) P-C4' energy: -128.567 flat angles C4'-P-C4' energy: -144.035 flat angles P-C4'-P energy: -66.692 tors. eta vs tors. theta energy: -179.994 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2021.558617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.558617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.107928 (E_RNA) where: Base-Base interactions energy: -1417.015 where: short stacking energy: -580.868 Base-Backbone interact. energy: -1.144 local terms energy: -607.948765 where: bonds (distance) C4'-P energy: -113.000 bonds (distance) P-C4' energy: -118.692 flat angles C4'-P-C4' energy: -124.845 flat angles P-C4'-P energy: -90.042 tors. eta vs tors. theta energy: -161.370 Dist. restrs. and SS energy: 4.549 (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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1887.079513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.079513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.876887 (E_RNA) where: Base-Base interactions energy: -1349.061 where: short stacking energy: -527.014 Base-Backbone interact. energy: 5.189 local terms energy: -554.004886 where: bonds (distance) C4'-P energy: -103.334 bonds (distance) P-C4' energy: -117.443 flat angles C4'-P-C4' energy: -126.049 flat angles P-C4'-P energy: -70.503 tors. eta vs tors. theta energy: -136.675 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2781.528960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.528960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.910700 (E_RNA) where: Base-Base interactions energy: -1941.256 where: short stacking energy: -848.801 Base-Backbone interact. energy: -4.011 local terms energy: -842.643576 where: bonds (distance) C4'-P energy: -157.147 bonds (distance) P-C4' energy: -142.318 flat angles C4'-P-C4' energy: -174.431 flat angles P-C4'-P energy: -110.932 tors. eta vs tors. theta energy: -257.816 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2677.164506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.164506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.336491 (E_RNA) where: Base-Base interactions energy: -1860.305 where: short stacking energy: -769.492 Base-Backbone interact. energy: -3.189 local terms energy: -818.842532 where: bonds (distance) C4'-P energy: -150.526 bonds (distance) P-C4' energy: -149.459 flat angles C4'-P-C4' energy: -165.884 flat angles P-C4'-P energy: -122.258 tors. eta vs tors. theta energy: -230.716 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2535.471372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.471372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.354963 (E_RNA) where: Base-Base interactions energy: -1749.155 where: short stacking energy: -744.817 Base-Backbone interact. energy: -0.965 local terms energy: -792.235623 where: bonds (distance) C4'-P energy: -151.609 bonds (distance) P-C4' energy: -140.487 flat angles C4'-P-C4' energy: -154.913 flat angles P-C4'-P energy: -119.284 tors. eta vs tors. theta energy: -225.942 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2502.779121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.779121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.790057 (E_RNA) where: Base-Base interactions energy: -1743.513 where: short stacking energy: -740.858 Base-Backbone interact. energy: -2.302 local terms energy: -764.974713 where: bonds (distance) C4'-P energy: -136.069 bonds (distance) P-C4' energy: -131.163 flat angles C4'-P-C4' energy: -170.967 flat angles P-C4'-P energy: -103.612 tors. eta vs tors. theta energy: -223.164 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2408.193727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.193727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.965293 (E_RNA) where: Base-Base interactions energy: -1687.088 where: short stacking energy: -685.431 Base-Backbone interact. energy: 2.749 local terms energy: -726.626694 where: bonds (distance) C4'-P energy: -118.342 bonds (distance) P-C4' energy: -133.887 flat angles C4'-P-C4' energy: -164.436 flat angles P-C4'-P energy: -113.055 tors. eta vs tors. theta energy: -196.907 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2337.131858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.131858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.116372 (E_RNA) where: Base-Base interactions energy: -1631.937 where: short stacking energy: -691.733 Base-Backbone interact. energy: -0.727 local terms energy: -709.453266 where: bonds (distance) C4'-P energy: -124.579 bonds (distance) P-C4' energy: -137.750 flat angles C4'-P-C4' energy: -163.790 flat angles P-C4'-P energy: -90.110 tors. eta vs tors. theta energy: -193.224 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2237.063793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.063793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.241193 (E_RNA) where: Base-Base interactions energy: -1539.685 where: short stacking energy: -646.812 Base-Backbone interact. energy: -3.594 local terms energy: -696.962081 where: bonds (distance) C4'-P energy: -106.039 bonds (distance) P-C4' energy: -141.841 flat angles C4'-P-C4' energy: -164.136 flat angles P-C4'-P energy: -92.405 tors. eta vs tors. theta energy: -192.541 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2129.321599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.321599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.899755 (E_RNA) where: Base-Base interactions energy: -1500.890 where: short stacking energy: -609.642 Base-Backbone interact. energy: 2.358 local terms energy: -635.367276 where: bonds (distance) C4'-P energy: -105.433 bonds (distance) P-C4' energy: -126.082 flat angles C4'-P-C4' energy: -137.924 flat angles P-C4'-P energy: -92.391 tors. eta vs tors. theta energy: -173.538 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2082.041074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.041074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.491993 (E_RNA) where: Base-Base interactions energy: -1484.063 where: short stacking energy: -577.738 Base-Backbone interact. energy: 2.859 local terms energy: -606.288770 where: bonds (distance) C4'-P energy: -101.823 bonds (distance) P-C4' energy: -100.421 flat angles C4'-P-C4' energy: -139.154 flat angles P-C4'-P energy: -93.829 tors. eta vs tors. theta energy: -171.062 Dist. restrs. and SS energy: 5.451 (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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1917.335035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.335035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.109107 (E_RNA) where: Base-Base interactions energy: -1372.677 where: short stacking energy: -531.850 Base-Backbone interact. energy: 1.321 local terms energy: -553.753483 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -126.037 flat angles C4'-P-C4' energy: -143.735 flat angles P-C4'-P energy: -72.360 tors. eta vs tors. theta energy: -138.246 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2770.883157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.883157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.654028 (E_RNA) where: Base-Base interactions energy: -1900.009 where: short stacking energy: -815.083 Base-Backbone interact. energy: -2.992 local terms energy: -872.653294 where: bonds (distance) C4'-P energy: -171.597 bonds (distance) P-C4' energy: -162.697 flat angles C4'-P-C4' energy: -178.001 flat angles P-C4'-P energy: -115.716 tors. eta vs tors. theta energy: -244.642 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2740.530429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.530429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.338405 (E_RNA) where: Base-Base interactions energy: -1903.151 where: short stacking energy: -789.034 Base-Backbone interact. energy: -4.075 local terms energy: -836.112730 where: bonds (distance) C4'-P energy: -141.141 bonds (distance) P-C4' energy: -148.266 flat angles C4'-P-C4' energy: -178.819 flat angles P-C4'-P energy: -126.129 tors. eta vs tors. theta energy: -241.758 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2542.577303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.577303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.202479 (E_RNA) where: Base-Base interactions energy: -1763.977 where: short stacking energy: -751.073 Base-Backbone interact. energy: -5.126 local terms energy: -780.099677 where: bonds (distance) C4'-P energy: -140.238 bonds (distance) P-C4' energy: -132.269 flat angles C4'-P-C4' energy: -173.923 flat angles P-C4'-P energy: -110.957 tors. eta vs tors. theta energy: -222.712 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2513.644152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.644152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.407287 (E_RNA) where: Base-Base interactions energy: -1731.406 where: short stacking energy: -712.485 Base-Backbone interact. energy: -2.356 local terms energy: -783.645133 where: bonds (distance) C4'-P energy: -139.321 bonds (distance) P-C4' energy: -139.977 flat angles C4'-P-C4' energy: -173.777 flat angles P-C4'-P energy: -110.433 tors. eta vs tors. theta energy: -220.137 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2362.106291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.106291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.763352 (E_RNA) where: Base-Base interactions energy: -1642.840 where: short stacking energy: -705.575 Base-Backbone interact. energy: -3.605 local terms energy: -720.318191 where: bonds (distance) C4'-P energy: -133.959 bonds (distance) P-C4' energy: -130.953 flat angles C4'-P-C4' energy: -154.007 flat angles P-C4'-P energy: -99.027 tors. eta vs tors. theta energy: -202.373 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2342.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.954704 (E_RNA) where: Base-Base interactions energy: -1642.336 where: short stacking energy: -699.707 Base-Backbone interact. energy: -1.474 local terms energy: -705.143960 where: bonds (distance) C4'-P energy: -119.300 bonds (distance) P-C4' energy: -134.899 flat angles C4'-P-C4' energy: -157.261 flat angles P-C4'-P energy: -88.063 tors. eta vs tors. theta energy: -205.621 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2262.398783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.398783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.698515 (E_RNA) where: Base-Base interactions energy: -1579.979 where: short stacking energy: -654.829 Base-Backbone interact. energy: -2.588 local terms energy: -684.131980 where: bonds (distance) C4'-P energy: -136.484 bonds (distance) P-C4' energy: -137.696 flat angles C4'-P-C4' energy: -145.657 flat angles P-C4'-P energy: -81.981 tors. eta vs tors. theta energy: -182.315 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2171.139398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.139398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.555891 (E_RNA) where: Base-Base interactions energy: -1525.644 where: short stacking energy: -627.142 Base-Backbone interact. energy: -3.271 local terms energy: -645.641322 where: bonds (distance) C4'-P energy: -113.268 bonds (distance) P-C4' energy: -121.249 flat angles C4'-P-C4' energy: -150.762 flat angles P-C4'-P energy: -80.235 tors. eta vs tors. theta energy: -180.127 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2066.923228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.923228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.620367 (E_RNA) where: Base-Base interactions energy: -1478.853 where: short stacking energy: -580.972 Base-Backbone interact. energy: -2.203 local terms energy: -591.564202 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -119.862 flat angles C4'-P-C4' energy: -137.818 flat angles P-C4'-P energy: -92.542 tors. eta vs tors. theta energy: -165.229 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1901.332568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.332568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.153533 (E_RNA) where: Base-Base interactions energy: -1357.469 where: short stacking energy: -528.905 Base-Backbone interact. energy: 7.970 local terms energy: -556.653992 where: bonds (distance) C4'-P energy: -104.532 bonds (distance) P-C4' energy: -132.244 flat angles C4'-P-C4' energy: -125.612 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -140.597 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2769.730903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.671543 (E_RNA) where: Base-Base interactions energy: -1923.695 where: short stacking energy: -834.832 Base-Backbone interact. energy: -3.117 local terms energy: -846.859431 where: bonds (distance) C4'-P energy: -162.774 bonds (distance) P-C4' energy: -142.250 flat angles C4'-P-C4' energy: -178.464 flat angles P-C4'-P energy: -112.299 tors. eta vs tors. theta energy: -251.073 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2742.992111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.992111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.547823 (E_RNA) where: Base-Base interactions energy: -1904.955 where: short stacking energy: -818.198 Base-Backbone interact. energy: -4.027 local terms energy: -835.566041 where: bonds (distance) C4'-P energy: -140.719 bonds (distance) P-C4' energy: -148.637 flat angles C4'-P-C4' energy: -182.232 flat angles P-C4'-P energy: -121.060 tors. eta vs tors. theta energy: -242.918 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2549.933153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.933153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.986967 (E_RNA) where: Base-Base interactions energy: -1751.185 where: short stacking energy: -743.921 Base-Backbone interact. energy: -1.778 local terms energy: -799.024157 where: bonds (distance) C4'-P energy: -151.407 bonds (distance) P-C4' energy: -150.863 flat angles C4'-P-C4' energy: -178.007 flat angles P-C4'-P energy: -108.201 tors. eta vs tors. theta energy: -210.547 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2508.965146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.965146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.339855 (E_RNA) where: Base-Base interactions energy: -1738.200 where: short stacking energy: -736.545 Base-Backbone interact. energy: -2.915 local terms energy: -774.224983 where: bonds (distance) C4'-P energy: -150.627 bonds (distance) P-C4' energy: -147.125 flat angles C4'-P-C4' energy: -159.262 flat angles P-C4'-P energy: -105.726 tors. eta vs tors. theta energy: -211.484 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2389.076016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.076016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.057682 (E_RNA) where: Base-Base interactions energy: -1692.434 where: short stacking energy: -716.985 Base-Backbone interact. energy: 4.411 local terms energy: -705.035076 where: bonds (distance) C4'-P energy: -120.399 bonds (distance) P-C4' energy: -103.800 flat angles C4'-P-C4' energy: -162.195 flat angles P-C4'-P energy: -114.012 tors. eta vs tors. theta energy: -204.629 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2332.314935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.314935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.694358 (E_RNA) where: Base-Base interactions energy: -1620.395 where: short stacking energy: -678.242 Base-Backbone interact. energy: -4.635 local terms energy: -709.663492 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -134.288 flat angles C4'-P-C4' energy: -153.139 flat angles P-C4'-P energy: -97.327 tors. eta vs tors. theta energy: -188.112 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2232.693889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.693889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.936398 (E_RNA) where: Base-Base interactions energy: -1559.567 where: short stacking energy: -639.754 Base-Backbone interact. energy: 0.678 local terms energy: -680.048055 where: bonds (distance) C4'-P energy: -122.326 bonds (distance) P-C4' energy: -136.333 flat angles C4'-P-C4' energy: -148.116 flat angles P-C4'-P energy: -93.263 tors. eta vs tors. theta energy: -180.011 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2112.822148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.822148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.499062 (E_RNA) where: Base-Base interactions energy: -1484.310 where: short stacking energy: -573.097 Base-Backbone interact. energy: -1.810 local terms energy: -631.379985 where: bonds (distance) C4'-P energy: -120.804 bonds (distance) P-C4' energy: -116.649 flat angles C4'-P-C4' energy: -146.640 flat angles P-C4'-P energy: -87.689 tors. eta vs tors. theta energy: -159.598 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2021.622280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.622280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.702123 (E_RNA) where: Base-Base interactions energy: -1410.190 where: short stacking energy: -589.629 Base-Backbone interact. energy: -1.973 local terms energy: -615.538604 where: bonds (distance) C4'-P energy: -100.579 bonds (distance) P-C4' energy: -133.997 flat angles C4'-P-C4' energy: -140.104 flat angles P-C4'-P energy: -84.679 tors. eta vs tors. theta energy: -156.179 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1918.253138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.253138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.959858 (E_RNA) where: Base-Base interactions energy: -1340.992 where: short stacking energy: -532.730 Base-Backbone interact. energy: 1.645 local terms energy: -583.612290 where: bonds (distance) C4'-P energy: -110.543 bonds (distance) P-C4' energy: -110.645 flat angles C4'-P-C4' energy: -134.882 flat angles P-C4'-P energy: -82.871 tors. eta vs tors. theta energy: -144.671 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2763.324921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.324921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.202588 (E_RNA) where: Base-Base interactions energy: -1925.311 where: short stacking energy: -817.283 Base-Backbone interact. energy: -1.574 local terms energy: -841.317144 where: bonds (distance) C4'-P energy: -142.479 bonds (distance) P-C4' energy: -156.188 flat angles C4'-P-C4' energy: -177.332 flat angles P-C4'-P energy: -122.396 tors. eta vs tors. theta energy: -242.922 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2731.897452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.897452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.240922 (E_RNA) where: Base-Base interactions energy: -1893.076 where: short stacking energy: -794.627 Base-Backbone interact. energy: -5.007 local terms energy: -835.157922 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -148.288 flat angles C4'-P-C4' energy: -172.632 flat angles P-C4'-P energy: -125.589 tors. eta vs tors. theta energy: -240.022 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2554.915814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.915814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.229087 (E_RNA) where: Base-Base interactions energy: -1769.060 where: short stacking energy: -770.157 Base-Backbone interact. energy: 0.002 local terms energy: -789.171139 where: bonds (distance) C4'-P energy: -130.117 bonds (distance) P-C4' energy: -158.433 flat angles C4'-P-C4' energy: -170.098 flat angles P-C4'-P energy: -110.696 tors. eta vs tors. theta energy: -219.827 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2550.947022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.947022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.588481 (E_RNA) where: Base-Base interactions energy: -1770.042 where: short stacking energy: -712.944 Base-Backbone interact. energy: -0.437 local terms energy: -783.109437 where: bonds (distance) C4'-P energy: -151.392 bonds (distance) P-C4' energy: -140.331 flat angles C4'-P-C4' energy: -169.707 flat angles P-C4'-P energy: -105.724 tors. eta vs tors. theta energy: -215.957 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2442.738063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.738063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.124657 (E_RNA) where: Base-Base interactions energy: -1710.273 where: short stacking energy: -723.417 Base-Backbone interact. energy: 3.175 local terms energy: -740.026517 where: bonds (distance) C4'-P energy: -134.443 bonds (distance) P-C4' energy: -130.490 flat angles C4'-P-C4' energy: -160.953 flat angles P-C4'-P energy: -101.672 tors. eta vs tors. theta energy: -212.469 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2307.031008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.031008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.370108 (E_RNA) where: Base-Base interactions energy: -1595.668 where: short stacking energy: -662.373 Base-Backbone interact. energy: -3.059 local terms energy: -712.643041 where: bonds (distance) C4'-P energy: -134.611 bonds (distance) P-C4' energy: -135.421 flat angles C4'-P-C4' energy: -163.412 flat angles P-C4'-P energy: -93.849 tors. eta vs tors. theta energy: -185.349 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2230.425289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.425289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.502149 (E_RNA) where: Base-Base interactions energy: -1576.912 where: short stacking energy: -668.804 Base-Backbone interact. energy: -1.632 local terms energy: -658.957946 where: bonds (distance) C4'-P energy: -111.968 bonds (distance) P-C4' energy: -123.884 flat angles C4'-P-C4' energy: -142.733 flat angles P-C4'-P energy: -102.071 tors. eta vs tors. theta energy: -178.302 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2149.473019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.473019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.169478 (E_RNA) where: Base-Base interactions energy: -1483.808 where: short stacking energy: -604.372 Base-Backbone interact. energy: 0.539 local terms energy: -670.900714 where: bonds (distance) C4'-P energy: -128.605 bonds (distance) P-C4' energy: -117.605 flat angles C4'-P-C4' energy: -153.980 flat angles P-C4'-P energy: -90.956 tors. eta vs tors. theta energy: -179.754 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2017.103968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.113886 (E_RNA) where: Base-Base interactions energy: -1433.576 where: short stacking energy: -599.044 Base-Backbone interact. energy: 3.139 local terms energy: -592.676705 where: bonds (distance) C4'-P energy: -98.335 bonds (distance) P-C4' energy: -110.772 flat angles C4'-P-C4' energy: -130.605 flat angles P-C4'-P energy: -92.400 tors. eta vs tors. theta energy: -160.565 Dist. restrs. and SS energy: 6.010 (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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1931.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.103972 (E_RNA) where: Base-Base interactions energy: -1381.278 where: short stacking energy: -539.757 Base-Backbone interact. energy: 0.405 local terms energy: -561.230654 where: bonds (distance) C4'-P energy: -98.596 bonds (distance) P-C4' energy: -109.758 flat angles C4'-P-C4' energy: -119.864 flat angles P-C4'-P energy: -89.595 tors. eta vs tors. theta energy: -143.418 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: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2766.874372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.874372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.430033 (E_RNA) where: Base-Base interactions energy: -1907.343 where: short stacking energy: -829.080 Base-Backbone interact. energy: -3.235 local terms energy: -863.851920 where: bonds (distance) C4'-P energy: -154.415 bonds (distance) P-C4' energy: -157.936 flat angles C4'-P-C4' energy: -181.051 flat angles P-C4'-P energy: -117.784 tors. eta vs tors. theta energy: -252.666 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2732.539161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.539161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.692690 (E_RNA) where: Base-Base interactions energy: -1907.789 where: short stacking energy: -807.086 Base-Backbone interact. energy: -2.119 local terms energy: -825.784571 where: bonds (distance) C4'-P energy: -154.896 bonds (distance) P-C4' energy: -140.157 flat angles C4'-P-C4' energy: -171.644 flat angles P-C4'-P energy: -114.843 tors. eta vs tors. theta energy: -244.245 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2546.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.425475 (E_RNA) where: Base-Base interactions energy: -1751.963 where: short stacking energy: -777.200 Base-Backbone interact. energy: -3.200 local terms energy: -794.262003 where: bonds (distance) C4'-P energy: -148.768 bonds (distance) P-C4' energy: -148.375 flat angles C4'-P-C4' energy: -170.947 flat angles P-C4'-P energy: -98.130 tors. eta vs tors. theta energy: -228.042 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2544.528536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.528536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.715453 (E_RNA) where: Base-Base interactions energy: -1781.086 where: short stacking energy: -750.300 Base-Backbone interact. energy: -1.641 local terms energy: -764.988185 where: bonds (distance) C4'-P energy: -135.183 bonds (distance) P-C4' energy: -134.829 flat angles C4'-P-C4' energy: -168.876 flat angles P-C4'-P energy: -104.622 tors. eta vs tors. theta energy: -221.478 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2393.550284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.550284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.006575 (E_RNA) where: Base-Base interactions energy: -1679.376 where: short stacking energy: -707.359 Base-Backbone interact. energy: 0.364 local terms energy: -716.994686 where: bonds (distance) C4'-P energy: -121.930 bonds (distance) P-C4' energy: -128.470 flat angles C4'-P-C4' energy: -153.238 flat angles P-C4'-P energy: -109.161 tors. eta vs tors. theta energy: -204.196 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2294.871999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.871999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.727050 (E_RNA) where: Base-Base interactions energy: -1604.868 where: short stacking energy: -672.861 Base-Backbone interact. energy: -3.157 local terms energy: -689.702766 where: bonds (distance) C4'-P energy: -127.652 bonds (distance) P-C4' energy: -131.244 flat angles C4'-P-C4' energy: -144.060 flat angles P-C4'-P energy: -100.515 tors. eta vs tors. theta energy: -186.232 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2204.718563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.718563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.799702 (E_RNA) where: Base-Base interactions energy: -1529.395 where: short stacking energy: -644.048 Base-Backbone interact. energy: 1.462 local terms energy: -681.866767 where: bonds (distance) C4'-P energy: -125.601 bonds (distance) P-C4' energy: -137.534 flat angles C4'-P-C4' energy: -149.229 flat angles P-C4'-P energy: -96.601 tors. eta vs tors. theta energy: -172.901 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2134.895900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.895900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.042998 (E_RNA) where: Base-Base interactions energy: -1517.988 where: short stacking energy: -623.372 Base-Backbone interact. energy: 1.209 local terms energy: -620.264267 where: bonds (distance) C4'-P energy: -119.085 bonds (distance) P-C4' energy: -95.280 flat angles C4'-P-C4' energy: -155.329 flat angles P-C4'-P energy: -87.493 tors. eta vs tors. theta energy: -163.078 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2018.438724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.438724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.367857 (E_RNA) where: Base-Base interactions energy: -1387.196 where: short stacking energy: -553.985 Base-Backbone interact. energy: -1.354 local terms energy: -643.817781 where: bonds (distance) C4'-P energy: -137.669 bonds (distance) P-C4' energy: -126.599 flat angles C4'-P-C4' energy: -139.403 flat angles P-C4'-P energy: -93.310 tors. eta vs tors. theta energy: -146.837 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1913.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.973234 (E_RNA) where: Base-Base interactions energy: -1341.827 where: short stacking energy: -545.602 Base-Backbone interact. energy: -0.065 local terms energy: -580.081427 where: bonds (distance) C4'-P energy: -98.845 bonds (distance) P-C4' energy: -130.091 flat angles C4'-P-C4' energy: -128.931 flat angles P-C4'-P energy: -72.954 tors. eta vs tors. theta energy: -149.260 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2778.732271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.732271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.448252 (E_RNA) where: Base-Base interactions energy: -1936.602 where: short stacking energy: -803.308 Base-Backbone interact. energy: -6.180 local terms energy: -840.666374 where: bonds (distance) C4'-P energy: -145.831 bonds (distance) P-C4' energy: -152.302 flat angles C4'-P-C4' energy: -179.736 flat angles P-C4'-P energy: -116.042 tors. eta vs tors. theta energy: -246.755 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2757.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.431554 (E_RNA) where: Base-Base interactions energy: -1919.559 where: short stacking energy: -810.207 Base-Backbone interact. energy: -1.540 local terms energy: -839.333060 where: bonds (distance) C4'-P energy: -154.463 bonds (distance) P-C4' energy: -143.114 flat angles C4'-P-C4' energy: -173.080 flat angles P-C4'-P energy: -114.589 tors. eta vs tors. theta energy: -254.086 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2549.997862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.997862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.671213 (E_RNA) where: Base-Base interactions energy: -1780.719 where: short stacking energy: -748.449 Base-Backbone interact. energy: -4.540 local terms energy: -766.412382 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -138.230 flat angles C4'-P-C4' energy: -180.315 flat angles P-C4'-P energy: -104.371 tors. eta vs tors. theta energy: -219.995 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2539.323403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.323403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.159807 (E_RNA) where: Base-Base interactions energy: -1761.001 where: short stacking energy: -758.425 Base-Backbone interact. energy: -4.207 local terms energy: -780.951109 where: bonds (distance) C4'-P energy: -136.042 bonds (distance) P-C4' energy: -145.012 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -110.931 tors. eta vs tors. theta energy: -230.003 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2405.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.988556 (E_RNA) where: Base-Base interactions energy: -1686.811 where: short stacking energy: -695.484 Base-Backbone interact. energy: -3.206 local terms energy: -717.971686 where: bonds (distance) C4'-P energy: -126.367 bonds (distance) P-C4' energy: -132.962 flat angles C4'-P-C4' energy: -165.887 flat angles P-C4'-P energy: -100.548 tors. eta vs tors. theta energy: -192.207 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2280.360361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.360361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.144370 (E_RNA) where: Base-Base interactions energy: -1595.012 where: short stacking energy: -638.409 Base-Backbone interact. energy: 4.201 local terms energy: -691.333502 where: bonds (distance) C4'-P energy: -121.071 bonds (distance) P-C4' energy: -127.386 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -105.922 tors. eta vs tors. theta energy: -197.157 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2219.548172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.548172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.452429 (E_RNA) where: Base-Base interactions energy: -1547.346 where: short stacking energy: -645.299 Base-Backbone interact. energy: -5.554 local terms energy: -671.552737 where: bonds (distance) C4'-P energy: -115.689 bonds (distance) P-C4' energy: -119.359 flat angles C4'-P-C4' energy: -137.716 flat angles P-C4'-P energy: -100.089 tors. eta vs tors. theta energy: -198.700 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2083.631435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.631435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.515000 (E_RNA) where: Base-Base interactions energy: -1478.023 where: short stacking energy: -599.585 Base-Backbone interact. energy: 0.079 local terms energy: -611.571796 where: bonds (distance) C4'-P energy: -125.297 bonds (distance) P-C4' energy: -110.303 flat angles C4'-P-C4' energy: -138.022 flat angles P-C4'-P energy: -71.215 tors. eta vs tors. theta energy: -166.736 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2026.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.560112 (E_RNA) where: Base-Base interactions energy: -1414.847 where: short stacking energy: -563.979 Base-Backbone interact. energy: -1.728 local terms energy: -618.985193 where: bonds (distance) C4'-P energy: -131.770 bonds (distance) P-C4' energy: -119.757 flat angles C4'-P-C4' energy: -147.050 flat angles P-C4'-P energy: -68.865 tors. eta vs tors. theta energy: -151.542 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1914.179353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.179353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.130919 (E_RNA) where: Base-Base interactions energy: -1310.620 where: short stacking energy: -523.842 Base-Backbone interact. energy: 0.726 local terms energy: -612.236997 where: bonds (distance) C4'-P energy: -116.581 bonds (distance) P-C4' energy: -109.015 flat angles C4'-P-C4' energy: -143.254 flat angles P-C4'-P energy: -88.044 tors. eta vs tors. theta energy: -155.342 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2789.095562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.095562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.218544 (E_RNA) where: Base-Base interactions energy: -1925.451 where: short stacking energy: -845.884 Base-Backbone interact. energy: -5.952 local terms energy: -865.815671 where: bonds (distance) C4'-P energy: -147.577 bonds (distance) P-C4' energy: -160.845 flat angles C4'-P-C4' energy: -175.916 flat angles P-C4'-P energy: -132.899 tors. eta vs tors. theta energy: -248.578 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2743.167390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.167390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.821996 (E_RNA) where: Base-Base interactions energy: -1928.228 where: short stacking energy: -799.709 Base-Backbone interact. energy: -4.890 local terms energy: -811.704536 where: bonds (distance) C4'-P energy: -146.054 bonds (distance) P-C4' energy: -149.438 flat angles C4'-P-C4' energy: -152.969 flat angles P-C4'-P energy: -113.899 tors. eta vs tors. theta energy: -249.345 Dist. restrs. and SS energy: 1.655 (S_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: 274 Temperature: 1.000000 Total energy: -2551.496163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.496163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.792548 (E_RNA) where: Base-Base interactions energy: -1786.302 where: short stacking energy: -765.589 Base-Backbone interact. energy: -5.535 local terms energy: -760.955324 where: bonds (distance) C4'-P energy: -132.703 bonds (distance) P-C4' energy: -137.752 flat angles C4'-P-C4' energy: -169.052 flat angles P-C4'-P energy: -107.160 tors. eta vs tors. theta energy: -214.289 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2550.067279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.067279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.867679 (E_RNA) where: Base-Base interactions energy: -1766.336 where: short stacking energy: -735.576 Base-Backbone interact. energy: 1.537 local terms energy: -790.068555 where: bonds (distance) C4'-P energy: -139.777 bonds (distance) P-C4' energy: -154.624 flat angles C4'-P-C4' energy: -155.877 flat angles P-C4'-P energy: -112.370 tors. eta vs tors. theta energy: -227.419 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2422.842349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.842349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.814778 (E_RNA) where: Base-Base interactions energy: -1663.976 where: short stacking energy: -685.380 Base-Backbone interact. energy: -2.768 local terms energy: -759.070954 where: bonds (distance) C4'-P energy: -150.539 bonds (distance) P-C4' energy: -143.839 flat angles C4'-P-C4' energy: -159.395 flat angles P-C4'-P energy: -108.703 tors. eta vs tors. theta energy: -196.595 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2318.029418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.029418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.457492 (E_RNA) where: Base-Base interactions energy: -1594.557 where: short stacking energy: -666.545 Base-Backbone interact. energy: -3.361 local terms energy: -723.539382 where: bonds (distance) C4'-P energy: -127.887 bonds (distance) P-C4' energy: -157.752 flat angles C4'-P-C4' energy: -148.954 flat angles P-C4'-P energy: -99.099 tors. eta vs tors. theta energy: -189.848 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2248.156121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.156121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.906871 (E_RNA) where: Base-Base interactions energy: -1552.111 where: short stacking energy: -621.956 Base-Backbone interact. energy: 0.610 local terms energy: -701.405846 where: bonds (distance) C4'-P energy: -139.694 bonds (distance) P-C4' energy: -138.162 flat angles C4'-P-C4' energy: -138.814 flat angles P-C4'-P energy: -96.163 tors. eta vs tors. theta energy: -188.573 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2127.825991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.825991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.632904 (E_RNA) where: Base-Base interactions energy: -1493.635 where: short stacking energy: -595.303 Base-Backbone interact. energy: -0.450 local terms energy: -638.547957 where: bonds (distance) C4'-P energy: -121.344 bonds (distance) P-C4' energy: -115.101 flat angles C4'-P-C4' energy: -149.727 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -161.549 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2065.051034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.051034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.149047 (E_RNA) where: Base-Base interactions energy: -1460.253 where: short stacking energy: -604.061 Base-Backbone interact. energy: 0.006 local terms energy: -610.901640 where: bonds (distance) C4'-P energy: -128.050 bonds (distance) P-C4' energy: -107.696 flat angles C4'-P-C4' energy: -130.235 flat angles P-C4'-P energy: -77.662 tors. eta vs tors. theta energy: -167.259 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1905.590842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.590842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.704996 (E_RNA) where: Base-Base interactions energy: -1356.640 where: short stacking energy: -514.514 Base-Backbone interact. energy: -2.149 local terms energy: -550.916230 where: bonds (distance) C4'-P energy: -103.488 bonds (distance) P-C4' energy: -118.689 flat angles C4'-P-C4' energy: -117.822 flat angles P-C4'-P energy: -82.669 tors. eta vs tors. theta energy: -128.248 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2791.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.129298 (E_RNA) where: Base-Base interactions energy: -1922.835 where: short stacking energy: -820.927 Base-Backbone interact. energy: -2.479 local terms energy: -870.815345 where: bonds (distance) C4'-P energy: -158.219 bonds (distance) P-C4' energy: -158.366 flat angles C4'-P-C4' energy: -171.567 flat angles P-C4'-P energy: -130.553 tors. eta vs tors. theta energy: -252.110 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2779.948453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.948453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.702926 (E_RNA) where: Base-Base interactions energy: -1952.201 where: short stacking energy: -814.990 Base-Backbone interact. energy: -4.240 local terms energy: -826.262358 where: bonds (distance) C4'-P energy: -142.229 bonds (distance) P-C4' energy: -142.380 flat angles C4'-P-C4' energy: -177.982 flat angles P-C4'-P energy: -113.531 tors. eta vs tors. theta energy: -250.140 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2492.336858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.336858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.938289 (E_RNA) where: Base-Base interactions energy: -1750.199 where: short stacking energy: -750.861 Base-Backbone interact. energy: 0.401 local terms energy: -745.140977 where: bonds (distance) C4'-P energy: -141.455 bonds (distance) P-C4' energy: -139.051 flat angles C4'-P-C4' energy: -166.338 flat angles P-C4'-P energy: -84.015 tors. eta vs tors. theta energy: -214.283 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2548.268645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.268645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.888414 (E_RNA) where: Base-Base interactions energy: -1766.840 where: short stacking energy: -730.753 Base-Backbone interact. energy: -5.649 local terms energy: -778.399110 where: bonds (distance) C4'-P energy: -124.712 bonds (distance) P-C4' energy: -150.156 flat angles C4'-P-C4' energy: -169.657 flat angles P-C4'-P energy: -119.954 tors. eta vs tors. theta energy: -213.920 Dist. restrs. and SS energy: 2.620 (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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2417.986902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.986902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.021422 (E_RNA) where: Base-Base interactions energy: -1669.970 where: short stacking energy: -710.438 Base-Backbone interact. energy: -2.498 local terms energy: -748.553960 where: bonds (distance) C4'-P energy: -117.128 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -158.565 flat angles P-C4'-P energy: -105.120 tors. eta vs tors. theta energy: -228.658 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2295.702245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.702245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.111046 (E_RNA) where: Base-Base interactions energy: -1621.233 where: short stacking energy: -671.531 Base-Backbone interact. energy: 3.884 local terms energy: -680.762013 where: bonds (distance) C4'-P energy: -121.017 bonds (distance) P-C4' energy: -133.314 flat angles C4'-P-C4' energy: -155.358 flat angles P-C4'-P energy: -79.562 tors. eta vs tors. theta energy: -191.510 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2218.408909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.408909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.573620 (E_RNA) where: Base-Base interactions energy: -1554.930 where: short stacking energy: -634.785 Base-Backbone interact. energy: -2.855 local terms energy: -663.788295 where: bonds (distance) C4'-P energy: -116.652 bonds (distance) P-C4' energy: -132.602 flat angles C4'-P-C4' energy: -156.956 flat angles P-C4'-P energy: -78.149 tors. eta vs tors. theta energy: -179.428 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2094.852070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.852070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.048673 (E_RNA) where: Base-Base interactions energy: -1525.208 where: short stacking energy: -620.415 Base-Backbone interact. energy: 2.340 local terms energy: -577.180162 where: bonds (distance) C4'-P energy: -88.318 bonds (distance) P-C4' energy: -112.138 flat angles C4'-P-C4' energy: -133.314 flat angles P-C4'-P energy: -85.017 tors. eta vs tors. theta energy: -158.393 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2038.628500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.628500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.138495 (E_RNA) where: Base-Base interactions energy: -1437.221 where: short stacking energy: -594.080 Base-Backbone interact. energy: -1.418 local terms energy: -606.499408 where: bonds (distance) C4'-P energy: -115.957 bonds (distance) P-C4' energy: -117.224 flat angles C4'-P-C4' energy: -136.058 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -159.084 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1884.848269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.848269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.904042 (E_RNA) where: Base-Base interactions energy: -1329.974 where: short stacking energy: -521.433 Base-Backbone interact. energy: -0.257 local terms energy: -560.673020 where: bonds (distance) C4'-P energy: -99.720 bonds (distance) P-C4' energy: -109.374 flat angles C4'-P-C4' energy: -136.643 flat angles P-C4'-P energy: -84.381 tors. eta vs tors. theta energy: -130.555 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2709.654538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.654538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.504197 (E_RNA) where: Base-Base interactions energy: -1886.203 where: short stacking energy: -789.176 Base-Backbone interact. energy: -1.617 local terms energy: -825.684246 where: bonds (distance) C4'-P energy: -147.922 bonds (distance) P-C4' energy: -147.461 flat angles C4'-P-C4' energy: -190.214 flat angles P-C4'-P energy: -103.126 tors. eta vs tors. theta energy: -236.962 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2700.904673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.904673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.981068 (E_RNA) where: Base-Base interactions energy: -1874.703 where: short stacking energy: -785.355 Base-Backbone interact. energy: -3.178 local terms energy: -825.099774 where: bonds (distance) C4'-P energy: -145.305 bonds (distance) P-C4' energy: -140.888 flat angles C4'-P-C4' energy: -174.357 flat angles P-C4'-P energy: -121.778 tors. eta vs tors. theta energy: -242.772 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2621.657584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.657584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.297172 (E_RNA) where: Base-Base interactions energy: -1803.196 where: short stacking energy: -773.126 Base-Backbone interact. energy: -4.271 local terms energy: -816.830201 where: bonds (distance) C4'-P energy: -147.027 bonds (distance) P-C4' energy: -145.655 flat angles C4'-P-C4' energy: -163.324 flat angles P-C4'-P energy: -124.228 tors. eta vs tors. theta energy: -236.597 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2464.839914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.839914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.608310 (E_RNA) where: Base-Base interactions energy: -1710.673 where: short stacking energy: -737.851 Base-Backbone interact. energy: 0.671 local terms energy: -758.606701 where: bonds (distance) C4'-P energy: -136.172 bonds (distance) P-C4' energy: -131.101 flat angles C4'-P-C4' energy: -174.912 flat angles P-C4'-P energy: -93.399 tors. eta vs tors. theta energy: -223.023 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2400.930119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.930119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.742347 (E_RNA) where: Base-Base interactions energy: -1670.545 where: short stacking energy: -692.745 Base-Backbone interact. energy: -3.224 local terms energy: -732.973266 where: bonds (distance) C4'-P energy: -129.706 bonds (distance) P-C4' energy: -135.195 flat angles C4'-P-C4' energy: -163.588 flat angles P-C4'-P energy: -105.351 tors. eta vs tors. theta energy: -199.134 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2337.817210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.817210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.820543 (E_RNA) where: Base-Base interactions energy: -1628.990 where: short stacking energy: -646.945 Base-Backbone interact. energy: 0.089 local terms energy: -710.919714 where: bonds (distance) C4'-P energy: -113.077 bonds (distance) P-C4' energy: -142.251 flat angles C4'-P-C4' energy: -165.090 flat angles P-C4'-P energy: -104.487 tors. eta vs tors. theta energy: -186.014 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2204.487339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.487339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.645107 (E_RNA) where: Base-Base interactions energy: -1544.071 where: short stacking energy: -634.235 Base-Backbone interact. energy: 3.351 local terms energy: -669.925357 where: bonds (distance) C4'-P energy: -125.380 bonds (distance) P-C4' energy: -148.913 flat angles C4'-P-C4' energy: -134.515 flat angles P-C4'-P energy: -78.113 tors. eta vs tors. theta energy: -183.003 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2101.901365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.901365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.078797 (E_RNA) where: Base-Base interactions energy: -1507.789 where: short stacking energy: -599.146 Base-Backbone interact. energy: 5.132 local terms energy: -603.421862 where: bonds (distance) C4'-P energy: -102.088 bonds (distance) P-C4' energy: -143.215 flat angles C4'-P-C4' energy: -132.482 flat angles P-C4'-P energy: -75.671 tors. eta vs tors. theta energy: -149.967 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2043.844186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.844186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.842886 (E_RNA) where: Base-Base interactions energy: -1448.660 where: short stacking energy: -561.205 Base-Backbone interact. energy: 3.989 local terms energy: -605.171721 where: bonds (distance) C4'-P energy: -109.315 bonds (distance) P-C4' energy: -115.766 flat angles C4'-P-C4' energy: -159.075 flat angles P-C4'-P energy: -80.746 tors. eta vs tors. theta energy: -140.270 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1891.347268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.347268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.803864 (E_RNA) where: Base-Base interactions energy: -1348.085 where: short stacking energy: -542.262 Base-Backbone interact. energy: 1.557 local terms energy: -550.276130 where: bonds (distance) C4'-P energy: -104.086 bonds (distance) P-C4' energy: -136.794 flat angles C4'-P-C4' energy: -124.977 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -135.321 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2717.979505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.979505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.135218 (E_RNA) where: Base-Base interactions energy: -1883.148 where: short stacking energy: -786.324 Base-Backbone interact. energy: 0.631 local terms energy: -839.617627 where: bonds (distance) C4'-P energy: -155.577 bonds (distance) P-C4' energy: -161.020 flat angles C4'-P-C4' energy: -169.698 flat angles P-C4'-P energy: -110.583 tors. eta vs tors. theta energy: -242.741 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2728.997561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.997561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.412808 (E_RNA) where: Base-Base interactions energy: -1895.968 where: short stacking energy: -815.480 Base-Backbone interact. energy: -3.289 local terms energy: -832.155933 where: bonds (distance) C4'-P energy: -150.284 bonds (distance) P-C4' energy: -163.445 flat angles C4'-P-C4' energy: -171.888 flat angles P-C4'-P energy: -103.572 tors. eta vs tors. theta energy: -242.966 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2635.150711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.150711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.303829 (E_RNA) where: Base-Base interactions energy: -1827.225 where: short stacking energy: -768.363 Base-Backbone interact. energy: -1.823 local terms energy: -809.255791 where: bonds (distance) C4'-P energy: -146.893 bonds (distance) P-C4' energy: -143.669 flat angles C4'-P-C4' energy: -171.764 flat angles P-C4'-P energy: -112.364 tors. eta vs tors. theta energy: -234.567 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2487.551662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.551662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.168569 (E_RNA) where: Base-Base interactions energy: -1711.080 where: short stacking energy: -746.236 Base-Backbone interact. energy: -2.322 local terms energy: -777.766359 where: bonds (distance) C4'-P energy: -154.914 bonds (distance) P-C4' energy: -127.210 flat angles C4'-P-C4' energy: -170.171 flat angles P-C4'-P energy: -106.304 tors. eta vs tors. theta energy: -219.168 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2409.632387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.632387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.340492 (E_RNA) where: Base-Base interactions energy: -1677.873 where: short stacking energy: -715.449 Base-Backbone interact. energy: -0.122 local terms energy: -736.345167 where: bonds (distance) C4'-P energy: -137.813 bonds (distance) P-C4' energy: -132.933 flat angles C4'-P-C4' energy: -150.756 flat angles P-C4'-P energy: -104.507 tors. eta vs tors. theta energy: -210.337 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2342.980303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.980303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.702389 (E_RNA) where: Base-Base interactions energy: -1656.859 where: short stacking energy: -662.701 Base-Backbone interact. energy: -3.087 local terms energy: -685.755687 where: bonds (distance) C4'-P energy: -131.459 bonds (distance) P-C4' energy: -128.537 flat angles C4'-P-C4' energy: -142.437 flat angles P-C4'-P energy: -92.691 tors. eta vs tors. theta energy: -190.631 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2198.987711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.987711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.570047 (E_RNA) where: Base-Base interactions energy: -1543.335 where: short stacking energy: -617.385 Base-Backbone interact. energy: -0.373 local terms energy: -657.862241 where: bonds (distance) C4'-P energy: -111.068 bonds (distance) P-C4' energy: -119.588 flat angles C4'-P-C4' energy: -154.892 flat angles P-C4'-P energy: -91.952 tors. eta vs tors. theta energy: -180.362 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2125.383832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.383832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.773968 (E_RNA) where: Base-Base interactions energy: -1517.373 where: short stacking energy: -602.669 Base-Backbone interact. energy: 2.584 local terms energy: -611.985417 where: bonds (distance) C4'-P energy: -96.867 bonds (distance) P-C4' energy: -113.170 flat angles C4'-P-C4' energy: -143.304 flat angles P-C4'-P energy: -92.711 tors. eta vs tors. theta energy: -165.934 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2037.955746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.955746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.602726 (E_RNA) where: Base-Base interactions energy: -1441.470 where: short stacking energy: -578.682 Base-Backbone interact. energy: 5.901 local terms energy: -608.033603 where: bonds (distance) C4'-P energy: -121.522 bonds (distance) P-C4' energy: -115.827 flat angles C4'-P-C4' energy: -139.637 flat angles P-C4'-P energy: -83.005 tors. eta vs tors. theta energy: -148.043 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -2001.061061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.061061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.789002 (E_RNA) where: Base-Base interactions energy: -1392.225 where: short stacking energy: -552.648 Base-Backbone interact. energy: -4.491 local terms energy: -609.073008 where: bonds (distance) C4'-P energy: -111.074 bonds (distance) P-C4' energy: -142.746 flat angles C4'-P-C4' energy: -120.070 flat angles P-C4'-P energy: -87.848 tors. eta vs tors. theta energy: -147.336 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: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2745.685711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.972788 (E_RNA) where: Base-Base interactions energy: -1907.724 where: short stacking energy: -818.847 Base-Backbone interact. energy: -1.112 local terms energy: -842.136987 where: bonds (distance) C4'-P energy: -153.788 bonds (distance) P-C4' energy: -153.602 flat angles C4'-P-C4' energy: -171.066 flat angles P-C4'-P energy: -115.042 tors. eta vs tors. theta energy: -248.639 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2703.198531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.198531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.161152 (E_RNA) where: Base-Base interactions energy: -1877.561 where: short stacking energy: -789.217 Base-Backbone interact. energy: -5.960 local terms energy: -823.640452 where: bonds (distance) C4'-P energy: -164.730 bonds (distance) P-C4' energy: -145.376 flat angles C4'-P-C4' energy: -166.704 flat angles P-C4'-P energy: -109.015 tors. eta vs tors. theta energy: -237.815 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2588.677668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.677668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.493451 (E_RNA) where: Base-Base interactions energy: -1812.002 where: short stacking energy: -786.440 Base-Backbone interact. energy: -2.707 local terms energy: -777.784223 where: bonds (distance) C4'-P energy: -136.046 bonds (distance) P-C4' energy: -136.920 flat angles C4'-P-C4' energy: -167.159 flat angles P-C4'-P energy: -110.836 tors. eta vs tors. theta energy: -226.823 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2570.576186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.576186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.633841 (E_RNA) where: Base-Base interactions energy: -1791.824 where: short stacking energy: -770.092 Base-Backbone interact. energy: -4.658 local terms energy: -778.152300 where: bonds (distance) C4'-P energy: -138.622 bonds (distance) P-C4' energy: -135.576 flat angles C4'-P-C4' energy: -173.515 flat angles P-C4'-P energy: -99.138 tors. eta vs tors. theta energy: -231.301 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2418.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.083420 (E_RNA) where: Base-Base interactions energy: -1678.765 where: short stacking energy: -710.547 Base-Backbone interact. energy: -3.521 local terms energy: -739.797067 where: bonds (distance) C4'-P energy: -136.130 bonds (distance) P-C4' energy: -133.838 flat angles C4'-P-C4' energy: -151.282 flat angles P-C4'-P energy: -102.067 tors. eta vs tors. theta energy: -216.480 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2359.055591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.055591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.493792 (E_RNA) where: Base-Base interactions energy: -1656.438 where: short stacking energy: -674.325 Base-Backbone interact. energy: -4.623 local terms energy: -701.432790 where: bonds (distance) C4'-P energy: -135.195 bonds (distance) P-C4' energy: -126.224 flat angles C4'-P-C4' energy: -146.965 flat angles P-C4'-P energy: -107.198 tors. eta vs tors. theta energy: -185.852 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: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2215.267776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.267776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.350971 (E_RNA) where: Base-Base interactions energy: -1546.636 where: short stacking energy: -623.146 Base-Backbone interact. energy: 0.005 local terms energy: -671.719885 where: bonds (distance) C4'-P energy: -128.338 bonds (distance) P-C4' energy: -118.278 flat angles C4'-P-C4' energy: -141.661 flat angles P-C4'-P energy: -104.733 tors. eta vs tors. theta energy: -178.710 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2188.935683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.935683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.895722 (E_RNA) where: Base-Base interactions energy: -1546.926 where: short stacking energy: -639.567 Base-Backbone interact. energy: -3.317 local terms energy: -641.652634 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -130.946 flat angles C4'-P-C4' energy: -142.906 flat angles P-C4'-P energy: -81.866 tors. eta vs tors. theta energy: -173.481 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2034.736152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.736152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.830049 (E_RNA) where: Base-Base interactions energy: -1377.248 where: short stacking energy: -550.245 Base-Backbone interact. energy: -3.244 local terms energy: -657.338323 where: bonds (distance) C4'-P energy: -135.686 bonds (distance) P-C4' energy: -124.893 flat angles C4'-P-C4' energy: -147.747 flat angles P-C4'-P energy: -88.275 tors. eta vs tors. theta energy: -160.737 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1935.138059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.138059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.371925 (E_RNA) where: Base-Base interactions energy: -1347.755 where: short stacking energy: -542.513 Base-Backbone interact. energy: -2.758 local terms energy: -591.858256 where: bonds (distance) C4'-P energy: -106.035 bonds (distance) P-C4' energy: -130.521 flat angles C4'-P-C4' energy: -140.438 flat angles P-C4'-P energy: -81.385 tors. eta vs tors. theta energy: -133.479 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2750.482069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.482069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.124434 (E_RNA) where: Base-Base interactions energy: -1915.811 where: short stacking energy: -843.603 Base-Backbone interact. energy: -4.094 local terms energy: -833.219343 where: bonds (distance) C4'-P energy: -140.337 bonds (distance) P-C4' energy: -149.937 flat angles C4'-P-C4' energy: -162.172 flat angles P-C4'-P energy: -125.031 tors. eta vs tors. theta energy: -255.742 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2713.400672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.400672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.150651 (E_RNA) where: Base-Base interactions energy: -1880.010 where: short stacking energy: -799.866 Base-Backbone interact. energy: -6.701 local terms energy: -830.439768 where: bonds (distance) C4'-P energy: -143.141 bonds (distance) P-C4' energy: -169.937 flat angles C4'-P-C4' energy: -166.511 flat angles P-C4'-P energy: -109.941 tors. eta vs tors. theta energy: -240.910 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2651.064381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.064381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.760609 (E_RNA) where: Base-Base interactions energy: -1839.935 where: short stacking energy: -782.392 Base-Backbone interact. energy: -3.499 local terms energy: -811.327053 where: bonds (distance) C4'-P energy: -144.311 bonds (distance) P-C4' energy: -154.193 flat angles C4'-P-C4' energy: -167.345 flat angles P-C4'-P energy: -111.233 tors. eta vs tors. theta energy: -234.245 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2527.786141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.786141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.346488 (E_RNA) where: Base-Base interactions energy: -1782.955 where: short stacking energy: -768.747 Base-Backbone interact. energy: -4.809 local terms energy: -741.583323 where: bonds (distance) C4'-P energy: -137.811 bonds (distance) P-C4' energy: -126.669 flat angles C4'-P-C4' energy: -150.887 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -228.051 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2485.016416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.016416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.514971 (E_RNA) where: Base-Base interactions energy: -1704.385 where: short stacking energy: -725.508 Base-Backbone interact. energy: 2.945 local terms energy: -787.075096 where: bonds (distance) C4'-P energy: -145.748 bonds (distance) P-C4' energy: -155.728 flat angles C4'-P-C4' energy: -151.171 flat angles P-C4'-P energy: -108.895 tors. eta vs tors. theta energy: -225.534 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2329.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.949075 (E_RNA) where: Base-Base interactions energy: -1638.759 where: short stacking energy: -677.071 Base-Backbone interact. energy: -0.990 local terms energy: -692.199594 where: bonds (distance) C4'-P energy: -116.126 bonds (distance) P-C4' energy: -127.485 flat angles C4'-P-C4' energy: -149.723 flat angles P-C4'-P energy: -108.142 tors. eta vs tors. theta energy: -190.724 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2272.611297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.611297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.750431 (E_RNA) where: Base-Base interactions energy: -1575.438 where: short stacking energy: -615.724 Base-Backbone interact. energy: -0.746 local terms energy: -701.566495 where: bonds (distance) C4'-P energy: -124.590 bonds (distance) P-C4' energy: -138.253 flat angles C4'-P-C4' energy: -159.844 flat angles P-C4'-P energy: -101.186 tors. eta vs tors. theta energy: -177.694 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2126.906626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.906626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.038546 (E_RNA) where: Base-Base interactions energy: -1477.446 where: short stacking energy: -592.855 Base-Backbone interact. energy: 1.771 local terms energy: -654.364230 where: bonds (distance) C4'-P energy: -123.627 bonds (distance) P-C4' energy: -131.118 flat angles C4'-P-C4' energy: -131.670 flat angles P-C4'-P energy: -104.725 tors. eta vs tors. theta energy: -163.225 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: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2031.971351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.971351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.124287 (E_RNA) where: Base-Base interactions energy: -1443.103 where: short stacking energy: -563.857 Base-Backbone interact. energy: 8.886 local terms energy: -605.907325 where: bonds (distance) C4'-P energy: -115.446 bonds (distance) P-C4' energy: -107.118 flat angles C4'-P-C4' energy: -147.288 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -151.822 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1866.968223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.968223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.063942 (E_RNA) where: Base-Base interactions energy: -1308.811 where: short stacking energy: -529.974 Base-Backbone interact. energy: -0.675 local terms energy: -566.577992 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -113.526 flat angles C4'-P-C4' energy: -125.771 flat angles P-C4'-P energy: -81.910 tors. eta vs tors. theta energy: -130.732 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2748.222902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.222902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.700816 (E_RNA) where: Base-Base interactions energy: -1880.327 where: short stacking energy: -788.899 Base-Backbone interact. energy: -1.736 local terms energy: -871.637987 where: bonds (distance) C4'-P energy: -161.284 bonds (distance) P-C4' energy: -162.272 flat angles C4'-P-C4' energy: -172.051 flat angles P-C4'-P energy: -132.433 tors. eta vs tors. theta energy: -243.599 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2688.711314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.711314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.635451 (E_RNA) where: Base-Base interactions energy: -1895.448 where: short stacking energy: -815.298 Base-Backbone interact. energy: -1.527 local terms energy: -796.660903 where: bonds (distance) C4'-P energy: -128.255 bonds (distance) P-C4' energy: -133.170 flat angles C4'-P-C4' energy: -179.103 flat angles P-C4'-P energy: -108.169 tors. eta vs tors. theta energy: -247.965 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2562.734225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.734225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.869950 (E_RNA) where: Base-Base interactions energy: -1772.879 where: short stacking energy: -746.715 Base-Backbone interact. energy: -1.522 local terms energy: -790.468896 where: bonds (distance) C4'-P energy: -146.380 bonds (distance) P-C4' energy: -133.656 flat angles C4'-P-C4' energy: -162.150 flat angles P-C4'-P energy: -124.463 tors. eta vs tors. theta energy: -223.821 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2562.514686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.514686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.136783 (E_RNA) where: Base-Base interactions energy: -1764.054 where: short stacking energy: -744.665 Base-Backbone interact. energy: -2.442 local terms energy: -799.640850 where: bonds (distance) C4'-P energy: -140.856 bonds (distance) P-C4' energy: -146.934 flat angles C4'-P-C4' energy: -172.109 flat angles P-C4'-P energy: -129.801 tors. eta vs tors. theta energy: -209.941 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2408.519834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.519834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.992784 (E_RNA) where: Base-Base interactions energy: -1693.682 where: short stacking energy: -722.869 Base-Backbone interact. energy: -3.284 local terms energy: -716.026793 where: bonds (distance) C4'-P energy: -128.788 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -165.786 flat angles P-C4'-P energy: -94.859 tors. eta vs tors. theta energy: -206.927 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2259.958803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.958803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.943681 (E_RNA) where: Base-Base interactions energy: -1572.513 where: short stacking energy: -643.380 Base-Backbone interact. energy: 2.128 local terms energy: -692.558549 where: bonds (distance) C4'-P energy: -131.547 bonds (distance) P-C4' energy: -142.872 flat angles C4'-P-C4' energy: -150.384 flat angles P-C4'-P energy: -98.420 tors. eta vs tors. theta energy: -169.336 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2289.594163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.594163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.759167 (E_RNA) where: Base-Base interactions energy: -1628.203 where: short stacking energy: -657.014 Base-Backbone interact. energy: -3.490 local terms energy: -663.066831 where: bonds (distance) C4'-P energy: -107.052 bonds (distance) P-C4' energy: -127.069 flat angles C4'-P-C4' energy: -153.325 flat angles P-C4'-P energy: -93.680 tors. eta vs tors. theta energy: -181.941 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2211.474983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.474983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.263885 (E_RNA) where: Base-Base interactions energy: -1521.448 where: short stacking energy: -611.158 Base-Backbone interact. energy: -3.566 local terms energy: -691.249425 where: bonds (distance) C4'-P energy: -128.287 bonds (distance) P-C4' energy: -127.608 flat angles C4'-P-C4' energy: -152.453 flat angles P-C4'-P energy: -100.616 tors. eta vs tors. theta energy: -182.286 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2014.369851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.369851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.832732 (E_RNA) where: Base-Base interactions energy: -1398.724 where: short stacking energy: -547.250 Base-Backbone interact. energy: -1.571 local terms energy: -619.538014 where: bonds (distance) C4'-P energy: -132.729 bonds (distance) P-C4' energy: -117.774 flat angles C4'-P-C4' energy: -156.719 flat angles P-C4'-P energy: -69.760 tors. eta vs tors. theta energy: -142.556 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1962.201317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.201317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.298034 (E_RNA) where: Base-Base interactions energy: -1408.770 where: short stacking energy: -582.207 Base-Backbone interact. energy: 4.591 local terms energy: -563.119237 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -107.582 flat angles C4'-P-C4' energy: -127.943 flat angles P-C4'-P energy: -76.256 tors. eta vs tors. theta energy: -171.380 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2777.184019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.184019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.122002 (E_RNA) where: Base-Base interactions energy: -1922.910 where: short stacking energy: -819.211 Base-Backbone interact. energy: -3.941 local terms energy: -852.270775 where: bonds (distance) C4'-P energy: -157.543 bonds (distance) P-C4' energy: -158.320 flat angles C4'-P-C4' energy: -179.713 flat angles P-C4'-P energy: -113.149 tors. eta vs tors. theta energy: -243.546 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2731.045487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.045487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.699650 (E_RNA) where: Base-Base interactions energy: -1906.345 where: short stacking energy: -814.684 Base-Backbone interact. energy: -5.279 local terms energy: -822.075790 where: bonds (distance) C4'-P energy: -140.114 bonds (distance) P-C4' energy: -128.334 flat angles C4'-P-C4' energy: -171.377 flat angles P-C4'-P energy: -137.691 tors. eta vs tors. theta energy: -244.559 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2613.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.121443 (E_RNA) where: Base-Base interactions energy: -1811.388 where: short stacking energy: -789.564 Base-Backbone interact. energy: -1.515 local terms energy: -804.218158 where: bonds (distance) C4'-P energy: -140.342 bonds (distance) P-C4' energy: -154.005 flat angles C4'-P-C4' energy: -166.990 flat angles P-C4'-P energy: -104.064 tors. eta vs tors. theta energy: -238.817 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2528.628727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.628727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.527186 (E_RNA) where: Base-Base interactions energy: -1773.760 where: short stacking energy: -745.596 Base-Backbone interact. energy: -1.937 local terms energy: -756.830800 where: bonds (distance) C4'-P energy: -139.532 bonds (distance) P-C4' energy: -124.183 flat angles C4'-P-C4' energy: -167.954 flat angles P-C4'-P energy: -109.119 tors. eta vs tors. theta energy: -216.042 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2411.547135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.547135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.622774 (E_RNA) where: Base-Base interactions energy: -1682.228 where: short stacking energy: -671.400 Base-Backbone interact. energy: -2.222 local terms energy: -731.172858 where: bonds (distance) C4'-P energy: -134.203 bonds (distance) P-C4' energy: -146.566 flat angles C4'-P-C4' energy: -155.934 flat angles P-C4'-P energy: -103.374 tors. eta vs tors. theta energy: -191.096 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2331.309782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.309782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.237251 (E_RNA) where: Base-Base interactions energy: -1655.983 where: short stacking energy: -666.053 Base-Backbone interact. energy: 0.399 local terms energy: -679.652771 where: bonds (distance) C4'-P energy: -127.384 bonds (distance) P-C4' energy: -120.922 flat angles C4'-P-C4' energy: -157.966 flat angles P-C4'-P energy: -99.102 tors. eta vs tors. theta energy: -174.279 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2216.724405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.724405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.076945 (E_RNA) where: Base-Base interactions energy: -1561.663 where: short stacking energy: -627.118 Base-Backbone interact. energy: -2.681 local terms energy: -659.733009 where: bonds (distance) C4'-P energy: -130.627 bonds (distance) P-C4' energy: -105.673 flat angles C4'-P-C4' energy: -152.318 flat angles P-C4'-P energy: -101.535 tors. eta vs tors. theta energy: -169.580 Dist. restrs. and SS energy: 7.353 (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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2113.227013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.227013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.602697 (E_RNA) where: Base-Base interactions energy: -1486.025 where: short stacking energy: -604.606 Base-Backbone interact. energy: -3.218 local terms energy: -632.359515 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -119.373 flat angles C4'-P-C4' energy: -149.921 flat angles P-C4'-P energy: -76.980 tors. eta vs tors. theta energy: -171.460 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2058.828201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.828201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.714762 (E_RNA) where: Base-Base interactions energy: -1459.589 where: short stacking energy: -566.957 Base-Backbone interact. energy: 1.744 local terms energy: -604.870006 where: bonds (distance) C4'-P energy: -106.802 bonds (distance) P-C4' energy: -128.958 flat angles C4'-P-C4' energy: -127.361 flat angles P-C4'-P energy: -84.212 tors. eta vs tors. theta energy: -157.537 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1940.732422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.732422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.827828 (E_RNA) where: Base-Base interactions energy: -1337.516 where: short stacking energy: -523.774 Base-Backbone interact. energy: -3.665 local terms energy: -608.646775 where: bonds (distance) C4'-P energy: -115.281 bonds (distance) P-C4' energy: -116.390 flat angles C4'-P-C4' energy: -136.366 flat angles P-C4'-P energy: -92.020 tors. eta vs tors. theta energy: -148.591 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2799.255641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.255641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.984847 (E_RNA) where: Base-Base interactions energy: -1939.582 where: short stacking energy: -804.512 Base-Backbone interact. energy: 0.187 local terms energy: -861.589957 where: bonds (distance) C4'-P energy: -156.442 bonds (distance) P-C4' energy: -158.276 flat angles C4'-P-C4' energy: -183.182 flat angles P-C4'-P energy: -122.106 tors. eta vs tors. theta energy: -241.583 Dist. restrs. and SS energy: 1.729 (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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2693.189627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.189627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.019880 (E_RNA) where: Base-Base interactions energy: -1878.118 where: short stacking energy: -787.934 Base-Backbone interact. energy: -0.479 local terms energy: -820.423232 where: bonds (distance) C4'-P energy: -137.404 bonds (distance) P-C4' energy: -151.265 flat angles C4'-P-C4' energy: -169.593 flat angles P-C4'-P energy: -124.541 tors. eta vs tors. theta energy: -237.620 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2585.160819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.160819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.777843 (E_RNA) where: Base-Base interactions energy: -1781.626 where: short stacking energy: -756.196 Base-Backbone interact. energy: -3.985 local terms energy: -802.166829 where: bonds (distance) C4'-P energy: -148.639 bonds (distance) P-C4' energy: -144.314 flat angles C4'-P-C4' energy: -167.446 flat angles P-C4'-P energy: -113.879 tors. eta vs tors. theta energy: -227.889 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2523.367082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.424077 (E_RNA) where: Base-Base interactions energy: -1749.910 where: short stacking energy: -728.301 Base-Backbone interact. energy: -2.550 local terms energy: -774.964020 where: bonds (distance) C4'-P energy: -135.002 bonds (distance) P-C4' energy: -151.221 flat angles C4'-P-C4' energy: -155.188 flat angles P-C4'-P energy: -101.177 tors. eta vs tors. theta energy: -232.375 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2379.651050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.651050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.112444 (E_RNA) where: Base-Base interactions energy: -1663.483 where: short stacking energy: -697.499 Base-Backbone interact. energy: -0.454 local terms energy: -719.174881 where: bonds (distance) C4'-P energy: -128.372 bonds (distance) P-C4' energy: -149.728 flat angles C4'-P-C4' energy: -144.932 flat angles P-C4'-P energy: -88.764 tors. eta vs tors. theta energy: -207.379 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2345.041817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.041817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.635701 (E_RNA) where: Base-Base interactions energy: -1613.619 where: short stacking energy: -663.992 Base-Backbone interact. energy: -2.403 local terms energy: -732.613286 where: bonds (distance) C4'-P energy: -139.059 bonds (distance) P-C4' energy: -139.463 flat angles C4'-P-C4' energy: -161.470 flat angles P-C4'-P energy: -92.217 tors. eta vs tors. theta energy: -200.404 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2213.472759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.472759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.232016 (E_RNA) where: Base-Base interactions energy: -1537.474 where: short stacking energy: -631.972 Base-Backbone interact. energy: 0.575 local terms energy: -678.333051 where: bonds (distance) C4'-P energy: -128.773 bonds (distance) P-C4' energy: -134.827 flat angles C4'-P-C4' energy: -140.610 flat angles P-C4'-P energy: -86.509 tors. eta vs tors. theta energy: -187.614 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2084.498258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.498258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.545062 (E_RNA) where: Base-Base interactions energy: -1463.560 where: short stacking energy: -597.856 Base-Backbone interact. energy: -2.882 local terms energy: -625.103194 where: bonds (distance) C4'-P energy: -120.630 bonds (distance) P-C4' energy: -126.541 flat angles C4'-P-C4' energy: -123.234 flat angles P-C4'-P energy: -88.581 tors. eta vs tors. theta energy: -166.117 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2063.707415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.595086 (E_RNA) where: Base-Base interactions energy: -1459.318 where: short stacking energy: -592.950 Base-Backbone interact. energy: -0.023 local terms energy: -606.254244 where: bonds (distance) C4'-P energy: -98.685 bonds (distance) P-C4' energy: -116.411 flat angles C4'-P-C4' energy: -153.090 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -165.862 Dist. restrs. and SS energy: 1.888 (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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1932.537470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.537470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.170969 (E_RNA) where: Base-Base interactions energy: -1335.689 where: short stacking energy: -506.011 Base-Backbone interact. energy: 0.681 local terms energy: -611.163297 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -119.781 flat angles C4'-P-C4' energy: -134.196 flat angles P-C4'-P energy: -97.381 tors. eta vs tors. theta energy: -129.441 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2786.049287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.049287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.778307 (E_RNA) where: Base-Base interactions energy: -1942.390 where: short stacking energy: -804.576 Base-Backbone interact. energy: -3.640 local terms energy: -841.748158 where: bonds (distance) C4'-P energy: -153.980 bonds (distance) P-C4' energy: -148.572 flat angles C4'-P-C4' energy: -177.546 flat angles P-C4'-P energy: -118.966 tors. eta vs tors. theta energy: -242.685 Dist. restrs. and SS energy: 1.729 (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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2689.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.257763 (E_RNA) where: Base-Base interactions energy: -1889.632 where: short stacking energy: -828.085 Base-Backbone interact. energy: -4.161 local terms energy: -800.464966 where: bonds (distance) C4'-P energy: -147.432 bonds (distance) P-C4' energy: -125.842 flat angles C4'-P-C4' energy: -172.880 flat angles P-C4'-P energy: -128.757 tors. eta vs tors. theta energy: -225.554 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2581.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.787799 (E_RNA) where: Base-Base interactions energy: -1788.623 where: short stacking energy: -756.666 Base-Backbone interact. energy: -3.368 local terms energy: -792.797523 where: bonds (distance) C4'-P energy: -153.870 bonds (distance) P-C4' energy: -143.437 flat angles C4'-P-C4' energy: -158.216 flat angles P-C4'-P energy: -111.666 tors. eta vs tors. theta energy: -225.608 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: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2537.952693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.952693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.941249 (E_RNA) where: Base-Base interactions energy: -1769.862 where: short stacking energy: -752.319 Base-Backbone interact. energy: -2.950 local terms energy: -768.129594 where: bonds (distance) C4'-P energy: -136.678 bonds (distance) P-C4' energy: -141.735 flat angles C4'-P-C4' energy: -166.287 flat angles P-C4'-P energy: -106.242 tors. eta vs tors. theta energy: -217.187 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2415.403969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.403969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.337923 (E_RNA) where: Base-Base interactions energy: -1651.913 where: short stacking energy: -715.202 Base-Backbone interact. energy: 1.125 local terms energy: -767.550660 where: bonds (distance) C4'-P energy: -145.574 bonds (distance) P-C4' energy: -144.644 flat angles C4'-P-C4' energy: -164.291 flat angles P-C4'-P energy: -104.461 tors. eta vs tors. theta energy: -208.580 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2337.847306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.847306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.318610 (E_RNA) where: Base-Base interactions energy: -1622.890 where: short stacking energy: -663.948 Base-Backbone interact. energy: -4.245 local terms energy: -713.183814 where: bonds (distance) C4'-P energy: -130.368 bonds (distance) P-C4' energy: -133.894 flat angles C4'-P-C4' energy: -157.535 flat angles P-C4'-P energy: -103.771 tors. eta vs tors. theta energy: -187.616 Dist. restrs. and SS energy: 2.471 (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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2240.383534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.383534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.687165 (E_RNA) where: Base-Base interactions energy: -1608.813 where: short stacking energy: -652.271 Base-Backbone interact. energy: -1.957 local terms energy: -634.916761 where: bonds (distance) C4'-P energy: -117.477 bonds (distance) P-C4' energy: -103.935 flat angles C4'-P-C4' energy: -141.618 flat angles P-C4'-P energy: -96.504 tors. eta vs tors. theta energy: -175.383 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2178.286295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.286295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.192411 (E_RNA) where: Base-Base interactions energy: -1493.123 where: short stacking energy: -620.388 Base-Backbone interact. energy: 2.267 local terms energy: -691.336483 where: bonds (distance) C4'-P energy: -139.850 bonds (distance) P-C4' energy: -123.406 flat angles C4'-P-C4' energy: -153.850 flat angles P-C4'-P energy: -89.157 tors. eta vs tors. theta energy: -185.074 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2036.664532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.664532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.058813 (E_RNA) where: Base-Base interactions energy: -1442.956 where: short stacking energy: -562.968 Base-Backbone interact. energy: -2.023 local terms energy: -596.080368 where: bonds (distance) C4'-P energy: -118.833 bonds (distance) P-C4' energy: -111.267 flat angles C4'-P-C4' energy: -140.486 flat angles P-C4'-P energy: -75.478 tors. eta vs tors. theta energy: -150.016 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1964.704597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.704597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.150419 (E_RNA) where: Base-Base interactions energy: -1381.526 where: short stacking energy: -514.261 Base-Backbone interact. energy: 1.967 local terms energy: -588.590757 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -119.006 flat angles C4'-P-C4' energy: -141.784 flat angles P-C4'-P energy: -82.580 tors. eta vs tors. theta energy: -133.856 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2717.378324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.378324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.525253 (E_RNA) where: Base-Base interactions energy: -1881.233 where: short stacking energy: -795.147 Base-Backbone interact. energy: -1.700 local terms energy: -838.591726 where: bonds (distance) C4'-P energy: -144.719 bonds (distance) P-C4' energy: -162.600 flat angles C4'-P-C4' energy: -174.799 flat angles P-C4'-P energy: -121.865 tors. eta vs tors. theta energy: -234.609 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2739.696404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.696404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.692477 (E_RNA) where: Base-Base interactions energy: -1907.021 where: short stacking energy: -783.507 Base-Backbone interact. energy: -0.610 local terms energy: -835.061498 where: bonds (distance) C4'-P energy: -152.741 bonds (distance) P-C4' energy: -145.620 flat angles C4'-P-C4' energy: -174.045 flat angles P-C4'-P energy: -120.778 tors. eta vs tors. theta energy: -241.877 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: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2595.003148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.003148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.415601 (E_RNA) where: Base-Base interactions energy: -1781.461 where: short stacking energy: -759.789 Base-Backbone interact. energy: -3.924 local terms energy: -813.031016 where: bonds (distance) C4'-P energy: -145.984 bonds (distance) P-C4' energy: -140.231 flat angles C4'-P-C4' energy: -182.982 flat angles P-C4'-P energy: -111.049 tors. eta vs tors. theta energy: -232.784 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2526.290396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.290396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.758389 (E_RNA) where: Base-Base interactions energy: -1772.194 where: short stacking energy: -728.528 Base-Backbone interact. energy: -4.130 local terms energy: -752.434332 where: bonds (distance) C4'-P energy: -145.336 bonds (distance) P-C4' energy: -136.865 flat angles C4'-P-C4' energy: -155.149 flat angles P-C4'-P energy: -104.723 tors. eta vs tors. theta energy: -210.362 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2385.092036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.092036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.744254 (E_RNA) where: Base-Base interactions energy: -1643.216 where: short stacking energy: -691.838 Base-Backbone interact. energy: -5.076 local terms energy: -742.452113 where: bonds (distance) C4'-P energy: -135.979 bonds (distance) P-C4' energy: -131.664 flat angles C4'-P-C4' energy: -170.094 flat angles P-C4'-P energy: -104.188 tors. eta vs tors. theta energy: -200.527 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2309.508592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.508592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.704329 (E_RNA) where: Base-Base interactions energy: -1595.091 where: short stacking energy: -636.756 Base-Backbone interact. energy: -0.953 local terms energy: -716.659738 where: bonds (distance) C4'-P energy: -138.902 bonds (distance) P-C4' energy: -139.809 flat angles C4'-P-C4' energy: -139.809 flat angles P-C4'-P energy: -113.040 tors. eta vs tors. theta energy: -185.100 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2253.710269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.710269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.454732 (E_RNA) where: Base-Base interactions energy: -1570.795 where: short stacking energy: -656.255 Base-Backbone interact. energy: -1.559 local terms energy: -687.101210 where: bonds (distance) C4'-P energy: -130.193 bonds (distance) P-C4' energy: -132.278 flat angles C4'-P-C4' energy: -135.423 flat angles P-C4'-P energy: -96.557 tors. eta vs tors. theta energy: -192.651 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2176.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.685224 (E_RNA) where: Base-Base interactions energy: -1491.953 where: short stacking energy: -584.984 Base-Backbone interact. energy: 1.673 local terms energy: -688.404298 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -130.432 flat angles C4'-P-C4' energy: -153.812 flat angles P-C4'-P energy: -112.546 tors. eta vs tors. theta energy: -165.902 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2019.625141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.625141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.467518 (E_RNA) where: Base-Base interactions energy: -1410.730 where: short stacking energy: -566.943 Base-Backbone interact. energy: -0.042 local terms energy: -611.695202 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -131.418 flat angles C4'-P-C4' energy: -144.000 flat angles P-C4'-P energy: -90.867 tors. eta vs tors. theta energy: -151.081 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1960.268174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.240820 (E_RNA) where: Base-Base interactions energy: -1358.601 where: short stacking energy: -529.547 Base-Backbone interact. energy: 1.369 local terms energy: -609.008980 where: bonds (distance) C4'-P energy: -126.745 bonds (distance) P-C4' energy: -132.943 flat angles C4'-P-C4' energy: -140.949 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -142.374 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2767.784179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.784179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.723264 (E_RNA) where: Base-Base interactions energy: -1910.748 where: short stacking energy: -812.691 Base-Backbone interact. energy: -4.356 local terms energy: -858.618977 where: bonds (distance) C4'-P energy: -144.408 bonds (distance) P-C4' energy: -151.619 flat angles C4'-P-C4' energy: -181.521 flat angles P-C4'-P energy: -129.225 tors. eta vs tors. theta energy: -251.847 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2702.145229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.145229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.234372 (E_RNA) where: Base-Base interactions energy: -1873.751 where: short stacking energy: -785.932 Base-Backbone interact. energy: -1.117 local terms energy: -830.366752 where: bonds (distance) C4'-P energy: -134.546 bonds (distance) P-C4' energy: -149.400 flat angles C4'-P-C4' energy: -175.322 flat angles P-C4'-P energy: -129.362 tors. eta vs tors. theta energy: -241.737 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2619.968171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.968171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.277227 (E_RNA) where: Base-Base interactions energy: -1811.531 where: short stacking energy: -779.657 Base-Backbone interact. energy: -2.603 local terms energy: -809.143608 where: bonds (distance) C4'-P energy: -133.390 bonds (distance) P-C4' energy: -154.970 flat angles C4'-P-C4' energy: -169.891 flat angles P-C4'-P energy: -121.809 tors. eta vs tors. theta energy: -229.084 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2527.952664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.952664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.798960 (E_RNA) where: Base-Base interactions energy: -1746.886 where: short stacking energy: -753.928 Base-Backbone interact. energy: -0.399 local terms energy: -785.513740 where: bonds (distance) C4'-P energy: -134.480 bonds (distance) P-C4' energy: -149.556 flat angles C4'-P-C4' energy: -171.232 flat angles P-C4'-P energy: -116.969 tors. eta vs tors. theta energy: -213.277 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2406.049867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.049867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.037996 (E_RNA) where: Base-Base interactions energy: -1654.360 where: short stacking energy: -675.777 Base-Backbone interact. energy: -2.240 local terms energy: -752.437390 where: bonds (distance) C4'-P energy: -141.743 bonds (distance) P-C4' energy: -142.082 flat angles C4'-P-C4' energy: -163.731 flat angles P-C4'-P energy: -110.211 tors. eta vs tors. theta energy: -194.671 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: 285 Temperature: 1.150000 Total energy: -2321.407482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.407482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.864382 (E_RNA) where: Base-Base interactions energy: -1638.076 where: short stacking energy: -679.397 Base-Backbone interact. energy: -1.287 local terms energy: -686.502310 where: bonds (distance) C4'-P energy: -117.572 bonds (distance) P-C4' energy: -141.894 flat angles C4'-P-C4' energy: -151.023 flat angles P-C4'-P energy: -82.311 tors. eta vs tors. theta energy: -193.703 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2183.194074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.194074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.901624 (E_RNA) where: Base-Base interactions energy: -1517.831 where: short stacking energy: -630.511 Base-Backbone interact. energy: -3.076 local terms energy: -668.995143 where: bonds (distance) C4'-P energy: -123.839 bonds (distance) P-C4' energy: -133.760 flat angles C4'-P-C4' energy: -140.349 flat angles P-C4'-P energy: -95.481 tors. eta vs tors. theta energy: -175.567 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2144.843085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.843085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.061753 (E_RNA) where: Base-Base interactions energy: -1510.547 where: short stacking energy: -634.856 Base-Backbone interact. energy: 7.981 local terms energy: -645.495752 where: bonds (distance) C4'-P energy: -96.762 bonds (distance) P-C4' energy: -128.529 flat angles C4'-P-C4' energy: -142.455 flat angles P-C4'-P energy: -96.643 tors. eta vs tors. theta energy: -181.108 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2010.809099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.809099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.392645 (E_RNA) where: Base-Base interactions energy: -1408.135 where: short stacking energy: -587.297 Base-Backbone interact. energy: 3.123 local terms energy: -610.380282 where: bonds (distance) C4'-P energy: -88.395 bonds (distance) P-C4' energy: -130.317 flat angles C4'-P-C4' energy: -151.308 flat angles P-C4'-P energy: -84.219 tors. eta vs tors. theta energy: -156.141 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1962.128323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.128323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.842143 (E_RNA) where: Base-Base interactions energy: -1379.102 where: short stacking energy: -559.953 Base-Backbone interact. energy: -2.535 local terms energy: -588.205215 where: bonds (distance) C4'-P energy: -105.559 bonds (distance) P-C4' energy: -119.507 flat angles C4'-P-C4' energy: -139.309 flat angles P-C4'-P energy: -75.033 tors. eta vs tors. theta energy: -148.798 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2791.070148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.070148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.476480 (E_RNA) where: Base-Base interactions energy: -1932.503 where: short stacking energy: -825.187 Base-Backbone interact. energy: -2.737 local terms energy: -860.236461 where: bonds (distance) C4'-P energy: -144.111 bonds (distance) P-C4' energy: -157.801 flat angles C4'-P-C4' energy: -179.621 flat angles P-C4'-P energy: -130.457 tors. eta vs tors. theta energy: -248.247 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2701.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.705478 (E_RNA) where: Base-Base interactions energy: -1875.859 where: short stacking energy: -799.035 Base-Backbone interact. energy: -0.947 local terms energy: -829.899883 where: bonds (distance) C4'-P energy: -144.772 bonds (distance) P-C4' energy: -140.843 flat angles C4'-P-C4' energy: -174.613 flat angles P-C4'-P energy: -125.843 tors. eta vs tors. theta energy: -243.829 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2599.161536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.161536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.473876 (E_RNA) where: Base-Base interactions energy: -1807.795 where: short stacking energy: -762.237 Base-Backbone interact. energy: -5.505 local terms energy: -788.174012 where: bonds (distance) C4'-P energy: -138.768 bonds (distance) P-C4' energy: -145.076 flat angles C4'-P-C4' energy: -167.025 flat angles P-C4'-P energy: -114.281 tors. eta vs tors. theta energy: -223.023 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2505.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.055110 (E_RNA) where: Base-Base interactions energy: -1723.929 where: short stacking energy: -735.950 Base-Backbone interact. energy: 1.310 local terms energy: -787.436672 where: bonds (distance) C4'-P energy: -145.406 bonds (distance) P-C4' energy: -133.871 flat angles C4'-P-C4' energy: -171.762 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -223.357 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2382.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.811738 (E_RNA) where: Base-Base interactions energy: -1679.343 where: short stacking energy: -719.891 Base-Backbone interact. energy: -1.344 local terms energy: -706.125053 where: bonds (distance) C4'-P energy: -118.370 bonds (distance) P-C4' energy: -131.566 flat angles C4'-P-C4' energy: -157.258 flat angles P-C4'-P energy: -93.518 tors. eta vs tors. theta energy: -205.413 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2322.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.784129 (E_RNA) where: Base-Base interactions energy: -1619.185 where: short stacking energy: -684.027 Base-Backbone interact. energy: 0.674 local terms energy: -709.272972 where: bonds (distance) C4'-P energy: -128.597 bonds (distance) P-C4' energy: -130.992 flat angles C4'-P-C4' energy: -142.950 flat angles P-C4'-P energy: -104.713 tors. eta vs tors. theta energy: -202.020 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2186.947977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.947977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.740893 (E_RNA) where: Base-Base interactions energy: -1523.693 where: short stacking energy: -640.686 Base-Backbone interact. energy: 3.135 local terms energy: -669.183481 where: bonds (distance) C4'-P energy: -117.399 bonds (distance) P-C4' energy: -115.642 flat angles C4'-P-C4' energy: -156.131 flat angles P-C4'-P energy: -99.493 tors. eta vs tors. theta energy: -180.518 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2092.461280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.461280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.651462 (E_RNA) where: Base-Base interactions energy: -1467.289 where: short stacking energy: -585.147 Base-Backbone interact. energy: 5.324 local terms energy: -632.686114 where: bonds (distance) C4'-P energy: -134.220 bonds (distance) P-C4' energy: -107.026 flat angles C4'-P-C4' energy: -143.125 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -157.547 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2021.605802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.605802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.743928 (E_RNA) where: Base-Base interactions energy: -1458.520 where: short stacking energy: -587.564 Base-Backbone interact. energy: 3.521 local terms energy: -570.745207 where: bonds (distance) C4'-P energy: -107.630 bonds (distance) P-C4' energy: -117.480 flat angles C4'-P-C4' energy: -128.126 flat angles P-C4'-P energy: -62.499 tors. eta vs tors. theta energy: -155.011 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -2011.932933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.932933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.010716 (E_RNA) where: Base-Base interactions energy: -1394.493 where: short stacking energy: -548.437 Base-Backbone interact. energy: 0.616 local terms energy: -620.133089 where: bonds (distance) C4'-P energy: -116.413 bonds (distance) P-C4' energy: -120.075 flat angles C4'-P-C4' energy: -145.389 flat angles P-C4'-P energy: -89.367 tors. eta vs tors. theta energy: -148.889 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: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2783.457354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.457354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.964690 (E_RNA) where: Base-Base interactions energy: -1939.977 where: short stacking energy: -839.188 Base-Backbone interact. energy: -6.046 local terms energy: -839.941309 where: bonds (distance) C4'-P energy: -141.431 bonds (distance) P-C4' energy: -144.991 flat angles C4'-P-C4' energy: -186.756 flat angles P-C4'-P energy: -118.586 tors. eta vs tors. theta energy: -248.177 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2701.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.964813 (E_RNA) where: Base-Base interactions energy: -1879.186 where: short stacking energy: -816.269 Base-Backbone interact. energy: -2.168 local terms energy: -825.610273 where: bonds (distance) C4'-P energy: -141.101 bonds (distance) P-C4' energy: -143.651 flat angles C4'-P-C4' energy: -168.310 flat angles P-C4'-P energy: -126.782 tors. eta vs tors. theta energy: -245.765 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2603.495324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.495324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.468263 (E_RNA) where: Base-Base interactions energy: -1822.233 where: short stacking energy: -787.043 Base-Backbone interact. energy: -1.817 local terms energy: -781.418498 where: bonds (distance) C4'-P energy: -141.955 bonds (distance) P-C4' energy: -141.786 flat angles C4'-P-C4' energy: -164.367 flat angles P-C4'-P energy: -107.669 tors. eta vs tors. theta energy: -225.641 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: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2511.282265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.282265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.670215 (E_RNA) where: Base-Base interactions energy: -1752.882 where: short stacking energy: -723.795 Base-Backbone interact. energy: 0.915 local terms energy: -764.703407 where: bonds (distance) C4'-P energy: -127.980 bonds (distance) P-C4' energy: -156.726 flat angles C4'-P-C4' energy: -164.309 flat angles P-C4'-P energy: -109.504 tors. eta vs tors. theta energy: -206.185 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2400.073755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.073755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.138225 (E_RNA) where: Base-Base interactions energy: -1681.865 where: short stacking energy: -705.401 Base-Backbone interact. energy: -2.112 local terms energy: -718.161523 where: bonds (distance) C4'-P energy: -141.207 bonds (distance) P-C4' energy: -121.799 flat angles C4'-P-C4' energy: -157.437 flat angles P-C4'-P energy: -104.307 tors. eta vs tors. theta energy: -193.411 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2357.054959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.054959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.010581 (E_RNA) where: Base-Base interactions energy: -1630.712 where: short stacking energy: -661.261 Base-Backbone interact. energy: -1.821 local terms energy: -727.477290 where: bonds (distance) C4'-P energy: -133.759 bonds (distance) P-C4' energy: -147.214 flat angles C4'-P-C4' energy: -150.177 flat angles P-C4'-P energy: -91.726 tors. eta vs tors. theta energy: -204.600 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2135.926305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.926305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.392699 (E_RNA) where: Base-Base interactions energy: -1455.699 where: short stacking energy: -593.980 Base-Backbone interact. energy: -3.874 local terms energy: -681.818978 where: bonds (distance) C4'-P energy: -117.883 bonds (distance) P-C4' energy: -155.659 flat angles C4'-P-C4' energy: -146.215 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -172.521 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2116.133979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.133979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.569292 (E_RNA) where: Base-Base interactions energy: -1493.090 where: short stacking energy: -638.912 Base-Backbone interact. energy: -1.463 local terms energy: -626.016145 where: bonds (distance) C4'-P energy: -107.984 bonds (distance) P-C4' energy: -111.683 flat angles C4'-P-C4' energy: -133.456 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -172.779 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2043.272793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.272793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.274035 (E_RNA) where: Base-Base interactions energy: -1474.928 where: short stacking energy: -593.939 Base-Backbone interact. energy: -1.840 local terms energy: -577.506064 where: bonds (distance) C4'-P energy: -121.746 bonds (distance) P-C4' energy: -110.327 flat angles C4'-P-C4' energy: -126.723 flat angles P-C4'-P energy: -72.970 tors. eta vs tors. theta energy: -145.741 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -2027.936139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.936139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.871177 (E_RNA) where: Base-Base interactions energy: -1423.744 where: short stacking energy: -589.728 Base-Backbone interact. energy: -0.278 local terms energy: -609.848793 where: bonds (distance) C4'-P energy: -121.392 bonds (distance) P-C4' energy: -116.813 flat angles C4'-P-C4' energy: -136.357 flat angles P-C4'-P energy: -79.891 tors. eta vs tors. theta energy: -155.397 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2758.883594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.883594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.966842 (E_RNA) where: Base-Base interactions energy: -1924.109 where: short stacking energy: -804.899 Base-Backbone interact. energy: -2.544 local terms energy: -838.314091 where: bonds (distance) C4'-P energy: -166.017 bonds (distance) P-C4' energy: -160.311 flat angles C4'-P-C4' energy: -172.461 flat angles P-C4'-P energy: -113.667 tors. eta vs tors. theta energy: -225.857 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2713.016406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.016406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.994523 (E_RNA) where: Base-Base interactions energy: -1873.787 where: short stacking energy: -778.284 Base-Backbone interact. energy: -2.397 local terms energy: -840.810791 where: bonds (distance) C4'-P energy: -145.619 bonds (distance) P-C4' energy: -153.863 flat angles C4'-P-C4' energy: -178.605 flat angles P-C4'-P energy: -119.835 tors. eta vs tors. theta energy: -242.889 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2644.015644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.015644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.188896 (E_RNA) where: Base-Base interactions energy: -1832.288 where: short stacking energy: -770.270 Base-Backbone interact. energy: -3.054 local terms energy: -811.846263 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -158.016 flat angles C4'-P-C4' energy: -167.058 flat angles P-C4'-P energy: -106.915 tors. eta vs tors. theta energy: -239.023 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2485.450343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.450343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.667697 (E_RNA) where: Base-Base interactions energy: -1739.380 where: short stacking energy: -737.297 Base-Backbone interact. energy: -3.537 local terms energy: -746.750976 where: bonds (distance) C4'-P energy: -133.884 bonds (distance) P-C4' energy: -132.023 flat angles C4'-P-C4' energy: -157.102 flat angles P-C4'-P energy: -112.391 tors. eta vs tors. theta energy: -211.351 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2394.680156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.680156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.892038 (E_RNA) where: Base-Base interactions energy: -1676.858 where: short stacking energy: -705.984 Base-Backbone interact. energy: 4.628 local terms energy: -725.662520 where: bonds (distance) C4'-P energy: -130.542 bonds (distance) P-C4' energy: -124.931 flat angles C4'-P-C4' energy: -166.730 flat angles P-C4'-P energy: -100.106 tors. eta vs tors. theta energy: -203.354 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2343.166449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.166449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.429821 (E_RNA) where: Base-Base interactions energy: -1658.525 where: short stacking energy: -679.039 Base-Backbone interact. energy: -0.765 local terms energy: -687.139974 where: bonds (distance) C4'-P energy: -131.113 bonds (distance) P-C4' energy: -140.187 flat angles C4'-P-C4' energy: -136.790 flat angles P-C4'-P energy: -98.296 tors. eta vs tors. theta energy: -180.755 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2171.387115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.387115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.559823 (E_RNA) where: Base-Base interactions energy: -1519.403 where: short stacking energy: -620.875 Base-Backbone interact. energy: -4.030 local terms energy: -650.126979 where: bonds (distance) C4'-P energy: -119.789 bonds (distance) P-C4' energy: -125.004 flat angles C4'-P-C4' energy: -131.172 flat angles P-C4'-P energy: -97.695 tors. eta vs tors. theta energy: -176.467 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2120.305689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.305689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.700206 (E_RNA) where: Base-Base interactions energy: -1517.281 where: short stacking energy: -616.228 Base-Backbone interact. energy: 4.153 local terms energy: -609.571964 where: bonds (distance) C4'-P energy: -96.114 bonds (distance) P-C4' energy: -119.474 flat angles C4'-P-C4' energy: -141.588 flat angles P-C4'-P energy: -91.256 tors. eta vs tors. theta energy: -161.141 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2075.390118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.390118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.742790 (E_RNA) where: Base-Base interactions energy: -1430.920 where: short stacking energy: -582.670 Base-Backbone interact. energy: -1.165 local terms energy: -648.658389 where: bonds (distance) C4'-P energy: -110.387 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -131.185 flat angles P-C4'-P energy: -109.481 tors. eta vs tors. theta energy: -175.480 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1989.426086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.426086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.944877 (E_RNA) where: Base-Base interactions energy: -1386.460 where: short stacking energy: -538.952 Base-Backbone interact. energy: -4.576 local terms energy: -602.908810 where: bonds (distance) C4'-P energy: -112.705 bonds (distance) P-C4' energy: -123.685 flat angles C4'-P-C4' energy: -134.198 flat angles P-C4'-P energy: -66.671 tors. eta vs tors. theta energy: -165.650 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2778.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.642540 (E_RNA) where: Base-Base interactions energy: -1926.684 where: short stacking energy: -834.262 Base-Backbone interact. energy: -1.384 local terms energy: -855.574643 where: bonds (distance) C4'-P energy: -148.749 bonds (distance) P-C4' energy: -158.486 flat angles C4'-P-C4' energy: -179.094 flat angles P-C4'-P energy: -119.258 tors. eta vs tors. theta energy: -249.988 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2701.441137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.441137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.075757 (E_RNA) where: Base-Base interactions energy: -1879.228 where: short stacking energy: -797.923 Base-Backbone interact. energy: -1.931 local terms energy: -823.916909 where: bonds (distance) C4'-P energy: -140.455 bonds (distance) P-C4' energy: -156.695 flat angles C4'-P-C4' energy: -168.282 flat angles P-C4'-P energy: -114.327 tors. eta vs tors. theta energy: -244.158 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2599.249932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.249932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.155694 (E_RNA) where: Base-Base interactions energy: -1790.297 where: short stacking energy: -763.522 Base-Backbone interact. energy: -3.659 local terms energy: -811.199675 where: bonds (distance) C4'-P energy: -153.126 bonds (distance) P-C4' energy: -155.336 flat angles C4'-P-C4' energy: -170.720 flat angles P-C4'-P energy: -95.420 tors. eta vs tors. theta energy: -236.598 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2525.339747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.339747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.392698 (E_RNA) where: Base-Base interactions energy: -1758.441 where: short stacking energy: -733.516 Base-Backbone interact. energy: -4.680 local terms energy: -765.271251 where: bonds (distance) C4'-P energy: -141.384 bonds (distance) P-C4' energy: -139.713 flat angles C4'-P-C4' energy: -165.786 flat angles P-C4'-P energy: -104.556 tors. eta vs tors. theta energy: -213.832 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2357.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.449803 (E_RNA) where: Base-Base interactions energy: -1617.865 where: short stacking energy: -663.599 Base-Backbone interact. energy: -6.319 local terms energy: -737.266172 where: bonds (distance) C4'-P energy: -139.029 bonds (distance) P-C4' energy: -139.454 flat angles C4'-P-C4' energy: -158.073 flat angles P-C4'-P energy: -96.699 tors. eta vs tors. theta energy: -204.011 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2403.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.657308 (E_RNA) where: Base-Base interactions energy: -1689.117 where: short stacking energy: -694.712 Base-Backbone interact. energy: 1.068 local terms energy: -720.608507 where: bonds (distance) C4'-P energy: -112.611 bonds (distance) P-C4' energy: -146.344 flat angles C4'-P-C4' energy: -165.896 flat angles P-C4'-P energy: -95.610 tors. eta vs tors. theta energy: -200.147 Dist. restrs. and SS energy: 5.237 (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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2165.362055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.362055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.148239 (E_RNA) where: Base-Base interactions energy: -1538.664 where: short stacking energy: -618.927 Base-Backbone interact. energy: -2.479 local terms energy: -627.005618 where: bonds (distance) C4'-P energy: -114.253 bonds (distance) P-C4' energy: -112.552 flat angles C4'-P-C4' energy: -144.432 flat angles P-C4'-P energy: -84.505 tors. eta vs tors. theta energy: -171.264 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2105.081636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.081636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.431407 (E_RNA) where: Base-Base interactions energy: -1470.769 where: short stacking energy: -592.788 Base-Backbone interact. energy: 0.770 local terms energy: -638.432054 where: bonds (distance) C4'-P energy: -124.640 bonds (distance) P-C4' energy: -114.159 flat angles C4'-P-C4' energy: -139.238 flat angles P-C4'-P energy: -99.550 tors. eta vs tors. theta energy: -160.845 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2012.897671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.897671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.470061 (E_RNA) where: Base-Base interactions energy: -1410.949 where: short stacking energy: -587.861 Base-Backbone interact. energy: 0.465 local terms energy: -606.985555 where: bonds (distance) C4'-P energy: -114.369 bonds (distance) P-C4' energy: -135.018 flat angles C4'-P-C4' energy: -135.095 flat angles P-C4'-P energy: -80.396 tors. eta vs tors. theta energy: -142.109 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1985.626342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.626342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.633849 (E_RNA) where: Base-Base interactions energy: -1382.627 where: short stacking energy: -545.467 Base-Backbone interact. energy: -4.386 local terms energy: -604.620704 where: bonds (distance) C4'-P energy: -112.207 bonds (distance) P-C4' energy: -127.191 flat angles C4'-P-C4' energy: -122.093 flat angles P-C4'-P energy: -85.789 tors. eta vs tors. theta energy: -157.340 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2751.617545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.617545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.875603 (E_RNA) where: Base-Base interactions energy: -1919.336 where: short stacking energy: -810.460 Base-Backbone interact. energy: -2.272 local terms energy: -834.268131 where: bonds (distance) C4'-P energy: -145.299 bonds (distance) P-C4' energy: -156.113 flat angles C4'-P-C4' energy: -171.223 flat angles P-C4'-P energy: -120.567 tors. eta vs tors. theta energy: -241.066 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2677.085230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.085230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.579831 (E_RNA) where: Base-Base interactions energy: -1870.793 where: short stacking energy: -792.454 Base-Backbone interact. energy: -1.479 local terms energy: -807.307227 where: bonds (distance) C4'-P energy: -123.998 bonds (distance) P-C4' energy: -144.722 flat angles C4'-P-C4' energy: -165.345 flat angles P-C4'-P energy: -123.630 tors. eta vs tors. theta energy: -249.612 Dist. restrs. and SS energy: 2.495 (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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2623.911809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.911809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.939580 (E_RNA) where: Base-Base interactions energy: -1822.228 where: short stacking energy: -780.610 Base-Backbone interact. energy: -2.050 local terms energy: -803.661600 where: bonds (distance) C4'-P energy: -143.610 bonds (distance) P-C4' energy: -146.478 flat angles C4'-P-C4' energy: -175.614 flat angles P-C4'-P energy: -107.035 tors. eta vs tors. theta energy: -230.925 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2564.198304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.198304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.857031 (E_RNA) where: Base-Base interactions energy: -1778.950 where: short stacking energy: -729.325 Base-Backbone interact. energy: -5.912 local terms energy: -781.994987 where: bonds (distance) C4'-P energy: -139.944 bonds (distance) P-C4' energy: -139.371 flat angles C4'-P-C4' energy: -178.147 flat angles P-C4'-P energy: -96.057 tors. eta vs tors. theta energy: -228.476 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: 290 Temperature: 1.100000 Total energy: -2359.563158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.563158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.831498 (E_RNA) where: Base-Base interactions energy: -1637.193 where: short stacking energy: -697.904 Base-Backbone interact. energy: -3.723 local terms energy: -721.915497 where: bonds (distance) C4'-P energy: -151.899 bonds (distance) P-C4' energy: -125.219 flat angles C4'-P-C4' energy: -149.562 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -213.086 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2356.716293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.716293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.742101 (E_RNA) where: Base-Base interactions energy: -1638.071 where: short stacking energy: -672.415 Base-Backbone interact. energy: -3.557 local terms energy: -721.114457 where: bonds (distance) C4'-P energy: -133.009 bonds (distance) P-C4' energy: -144.309 flat angles C4'-P-C4' energy: -154.071 flat angles P-C4'-P energy: -90.437 tors. eta vs tors. theta energy: -199.289 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2177.382447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.382447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.169131 (E_RNA) where: Base-Base interactions energy: -1521.706 where: short stacking energy: -610.897 Base-Backbone interact. energy: 1.029 local terms energy: -662.491883 where: bonds (distance) C4'-P energy: -118.907 bonds (distance) P-C4' energy: -131.598 flat angles C4'-P-C4' energy: -161.401 flat angles P-C4'-P energy: -99.735 tors. eta vs tors. theta energy: -150.851 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2092.575313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.575313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.510691 (E_RNA) where: Base-Base interactions energy: -1436.774 where: short stacking energy: -598.938 Base-Backbone interact. energy: -2.240 local terms energy: -657.497080 where: bonds (distance) C4'-P energy: -117.779 bonds (distance) P-C4' energy: -144.880 flat angles C4'-P-C4' energy: -131.143 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -175.202 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2045.866537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.866537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.691810 (E_RNA) where: Base-Base interactions energy: -1445.953 where: short stacking energy: -565.469 Base-Backbone interact. energy: -4.211 local terms energy: -599.527173 where: bonds (distance) C4'-P energy: -117.709 bonds (distance) P-C4' energy: -111.750 flat angles C4'-P-C4' energy: -148.492 flat angles P-C4'-P energy: -86.544 tors. eta vs tors. theta energy: -135.033 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -2047.087974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.087974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.762171 (E_RNA) where: Base-Base interactions energy: -1416.906 where: short stacking energy: -599.794 Base-Backbone interact. energy: -0.410 local terms energy: -635.445603 where: bonds (distance) C4'-P energy: -127.676 bonds (distance) P-C4' energy: -123.428 flat angles C4'-P-C4' energy: -129.395 flat angles P-C4'-P energy: -76.898 tors. eta vs tors. theta energy: -178.048 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2751.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.156044 (E_RNA) where: Base-Base interactions energy: -1909.245 where: short stacking energy: -815.920 Base-Backbone interact. energy: -3.994 local terms energy: -841.916868 where: bonds (distance) C4'-P energy: -149.841 bonds (distance) P-C4' energy: -137.822 flat angles C4'-P-C4' energy: -182.607 flat angles P-C4'-P energy: -113.922 tors. eta vs tors. theta energy: -257.724 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2697.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.483220 (E_RNA) where: Base-Base interactions energy: -1901.164 where: short stacking energy: -802.425 Base-Backbone interact. energy: -1.424 local terms energy: -798.894777 where: bonds (distance) C4'-P energy: -136.193 bonds (distance) P-C4' energy: -145.894 flat angles C4'-P-C4' energy: -173.116 flat angles P-C4'-P energy: -114.249 tors. eta vs tors. theta energy: -229.444 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: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2641.567985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.567985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.822165 (E_RNA) where: Base-Base interactions energy: -1842.851 where: short stacking energy: -772.784 Base-Backbone interact. energy: -2.229 local terms energy: -798.742135 where: bonds (distance) C4'-P energy: -147.646 bonds (distance) P-C4' energy: -135.571 flat angles C4'-P-C4' energy: -168.695 flat angles P-C4'-P energy: -119.161 tors. eta vs tors. theta energy: -227.669 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2519.235082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.235082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.003724 (E_RNA) where: Base-Base interactions energy: -1738.185 where: short stacking energy: -748.492 Base-Backbone interact. energy: -2.620 local terms energy: -780.198667 where: bonds (distance) C4'-P energy: -133.971 bonds (distance) P-C4' energy: -157.380 flat angles C4'-P-C4' energy: -156.599 flat angles P-C4'-P energy: -119.307 tors. eta vs tors. theta energy: -212.942 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2344.210149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.210149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.676034 (E_RNA) where: Base-Base interactions energy: -1653.897 where: short stacking energy: -675.416 Base-Backbone interact. energy: 0.677 local terms energy: -693.456209 where: bonds (distance) C4'-P energy: -123.451 bonds (distance) P-C4' energy: -148.940 flat angles C4'-P-C4' energy: -143.483 flat angles P-C4'-P energy: -92.693 tors. eta vs tors. theta energy: -184.889 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2345.525441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.525441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.367194 (E_RNA) where: Base-Base interactions energy: -1629.361 where: short stacking energy: -657.073 Base-Backbone interact. energy: -4.208 local terms energy: -717.798261 where: bonds (distance) C4'-P energy: -134.029 bonds (distance) P-C4' energy: -135.663 flat angles C4'-P-C4' energy: -150.710 flat angles P-C4'-P energy: -110.063 tors. eta vs tors. theta energy: -187.334 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2152.672846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.672846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.908936 (E_RNA) where: Base-Base interactions energy: -1492.335 where: short stacking energy: -601.523 Base-Backbone interact. energy: 0.965 local terms energy: -664.538819 where: bonds (distance) C4'-P energy: -119.472 bonds (distance) P-C4' energy: -138.106 flat angles C4'-P-C4' energy: -150.266 flat angles P-C4'-P energy: -98.466 tors. eta vs tors. theta energy: -158.228 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2162.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.179083 (E_RNA) where: Base-Base interactions energy: -1509.763 where: short stacking energy: -597.483 Base-Backbone interact. energy: -1.574 local terms energy: -655.842087 where: bonds (distance) C4'-P energy: -111.337 bonds (distance) P-C4' energy: -114.654 flat angles C4'-P-C4' energy: -150.737 flat angles P-C4'-P energy: -100.974 tors. eta vs tors. theta energy: -178.141 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2048.331198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.331198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.784016 (E_RNA) where: Base-Base interactions energy: -1444.617 where: short stacking energy: -587.068 Base-Backbone interact. energy: -2.501 local terms energy: -605.666177 where: bonds (distance) C4'-P energy: -99.120 bonds (distance) P-C4' energy: -117.206 flat angles C4'-P-C4' energy: -139.373 flat angles P-C4'-P energy: -94.591 tors. eta vs tors. theta energy: -155.376 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1978.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.480210 (E_RNA) where: Base-Base interactions energy: -1409.083 where: short stacking energy: -575.259 Base-Backbone interact. energy: 1.433 local terms energy: -581.830594 where: bonds (distance) C4'-P energy: -115.880 bonds (distance) P-C4' energy: -105.943 flat angles C4'-P-C4' energy: -133.818 flat angles P-C4'-P energy: -69.834 tors. eta vs tors. theta energy: -156.354 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2746.273055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.273055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.917055 (E_RNA) where: Base-Base interactions energy: -1896.305 where: short stacking energy: -815.014 Base-Backbone interact. energy: -2.802 local terms energy: -851.810057 where: bonds (distance) C4'-P energy: -153.285 bonds (distance) P-C4' energy: -148.138 flat angles C4'-P-C4' energy: -173.444 flat angles P-C4'-P energy: -127.947 tors. eta vs tors. theta energy: -248.995 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2737.320698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.320698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.233166 (E_RNA) where: Base-Base interactions energy: -1902.369 where: short stacking energy: -815.166 Base-Backbone interact. energy: -4.043 local terms energy: -833.821256 where: bonds (distance) C4'-P energy: -149.109 bonds (distance) P-C4' energy: -161.821 flat angles C4'-P-C4' energy: -165.655 flat angles P-C4'-P energy: -115.499 tors. eta vs tors. theta energy: -241.737 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2604.093525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.093525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.569583 (E_RNA) where: Base-Base interactions energy: -1819.452 where: short stacking energy: -747.604 Base-Backbone interact. energy: -3.127 local terms energy: -783.990502 where: bonds (distance) C4'-P energy: -150.308 bonds (distance) P-C4' energy: -135.648 flat angles C4'-P-C4' energy: -161.823 flat angles P-C4'-P energy: -112.570 tors. eta vs tors. theta energy: -223.642 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2500.896176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.896176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.274713 (E_RNA) where: Base-Base interactions energy: -1735.182 where: short stacking energy: -739.202 Base-Backbone interact. energy: -4.717 local terms energy: -765.375252 where: bonds (distance) C4'-P energy: -136.046 bonds (distance) P-C4' energy: -137.740 flat angles C4'-P-C4' energy: -166.774 flat angles P-C4'-P energy: -104.087 tors. eta vs tors. theta energy: -220.728 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2448.537676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.537676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.883336 (E_RNA) where: Base-Base interactions energy: -1685.799 where: short stacking energy: -720.289 Base-Backbone interact. energy: -4.436 local terms energy: -762.648720 where: bonds (distance) C4'-P energy: -135.869 bonds (distance) P-C4' energy: -143.851 flat angles C4'-P-C4' energy: -167.391 flat angles P-C4'-P energy: -104.143 tors. eta vs tors. theta energy: -211.394 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2295.918025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.918025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.336650 (E_RNA) where: Base-Base interactions energy: -1611.138 where: short stacking energy: -656.263 Base-Backbone interact. energy: 4.477 local terms energy: -692.675293 where: bonds (distance) C4'-P energy: -113.405 bonds (distance) P-C4' energy: -116.367 flat angles C4'-P-C4' energy: -169.524 flat angles P-C4'-P energy: -95.449 tors. eta vs tors. theta energy: -197.929 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2220.867228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.867228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.208816 (E_RNA) where: Base-Base interactions energy: -1561.944 where: short stacking energy: -629.315 Base-Backbone interact. energy: -2.313 local terms energy: -659.952076 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -160.581 flat angles P-C4'-P energy: -85.098 tors. eta vs tors. theta energy: -177.297 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2038.926084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.926084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.663534 (E_RNA) where: Base-Base interactions energy: -1418.030 where: short stacking energy: -540.150 Base-Backbone interact. energy: -0.635 local terms energy: -624.997859 where: bonds (distance) C4'-P energy: -118.204 bonds (distance) P-C4' energy: -131.677 flat angles C4'-P-C4' energy: -134.933 flat angles P-C4'-P energy: -92.605 tors. eta vs tors. theta energy: -147.579 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2012.008449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.008449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.744083 (E_RNA) where: Base-Base interactions energy: -1399.259 where: short stacking energy: -577.342 Base-Backbone interact. energy: -0.450 local terms energy: -616.034485 where: bonds (distance) C4'-P energy: -119.121 bonds (distance) P-C4' energy: -123.024 flat angles C4'-P-C4' energy: -129.581 flat angles P-C4'-P energy: -86.242 tors. eta vs tors. theta energy: -158.067 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -2021.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.658592 (E_RNA) where: Base-Base interactions energy: -1410.961 where: short stacking energy: -546.202 Base-Backbone interact. energy: 1.081 local terms energy: -614.777761 where: bonds (distance) C4'-P energy: -113.515 bonds (distance) P-C4' energy: -123.807 flat angles C4'-P-C4' energy: -148.024 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -146.470 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2784.730439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.730439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.901594 (E_RNA) where: Base-Base interactions energy: -1942.696 where: short stacking energy: -859.711 Base-Backbone interact. energy: -5.420 local terms energy: -840.785138 where: bonds (distance) C4'-P energy: -127.263 bonds (distance) P-C4' energy: -148.085 flat angles C4'-P-C4' energy: -180.200 flat angles P-C4'-P energy: -131.253 tors. eta vs tors. theta energy: -253.984 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2710.993170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.993170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.322321 (E_RNA) where: Base-Base interactions energy: -1887.811 where: short stacking energy: -790.551 Base-Backbone interact. energy: -4.864 local terms energy: -821.647487 where: bonds (distance) C4'-P energy: -155.216 bonds (distance) P-C4' energy: -151.657 flat angles C4'-P-C4' energy: -175.172 flat angles P-C4'-P energy: -103.648 tors. eta vs tors. theta energy: -235.954 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2602.512427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.512427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.435288 (E_RNA) where: Base-Base interactions energy: -1841.251 where: short stacking energy: -767.372 Base-Backbone interact. energy: -4.500 local terms energy: -761.684246 where: bonds (distance) C4'-P energy: -132.632 bonds (distance) P-C4' energy: -126.427 flat angles C4'-P-C4' energy: -174.540 flat angles P-C4'-P energy: -98.173 tors. eta vs tors. theta energy: -229.913 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2533.186384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.186384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.110986 (E_RNA) where: Base-Base interactions energy: -1743.052 where: short stacking energy: -727.208 Base-Backbone interact. energy: -4.260 local terms energy: -790.798895 where: bonds (distance) C4'-P energy: -141.930 bonds (distance) P-C4' energy: -144.008 flat angles C4'-P-C4' energy: -170.131 flat angles P-C4'-P energy: -105.809 tors. eta vs tors. theta energy: -228.920 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2457.689329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.689329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.816063 (E_RNA) where: Base-Base interactions energy: -1748.312 where: short stacking energy: -705.253 Base-Backbone interact. energy: -3.778 local terms energy: -710.726880 where: bonds (distance) C4'-P energy: -112.332 bonds (distance) P-C4' energy: -119.419 flat angles C4'-P-C4' energy: -153.333 flat angles P-C4'-P energy: -117.639 tors. eta vs tors. theta energy: -208.004 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2246.241904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.241904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.833269 (E_RNA) where: Base-Base interactions energy: -1576.066 where: short stacking energy: -652.720 Base-Backbone interact. energy: 0.567 local terms energy: -674.333858 where: bonds (distance) C4'-P energy: -117.572 bonds (distance) P-C4' energy: -122.400 flat angles C4'-P-C4' energy: -165.961 flat angles P-C4'-P energy: -101.030 tors. eta vs tors. theta energy: -167.370 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2245.933236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.933236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.726739 (E_RNA) where: Base-Base interactions energy: -1551.918 where: short stacking energy: -617.676 Base-Backbone interact. energy: 4.089 local terms energy: -701.897969 where: bonds (distance) C4'-P energy: -138.586 bonds (distance) P-C4' energy: -131.060 flat angles C4'-P-C4' energy: -145.638 flat angles P-C4'-P energy: -104.854 tors. eta vs tors. theta energy: -181.761 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2072.665510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.665510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.230904 (E_RNA) where: Base-Base interactions energy: -1427.974 where: short stacking energy: -579.378 Base-Backbone interact. energy: -2.883 local terms energy: -647.374316 where: bonds (distance) C4'-P energy: -118.119 bonds (distance) P-C4' energy: -128.560 flat angles C4'-P-C4' energy: -138.406 flat angles P-C4'-P energy: -96.899 tors. eta vs tors. theta energy: -165.390 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1992.647397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.647397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.148262 (E_RNA) where: Base-Base interactions energy: -1409.284 where: short stacking energy: -562.938 Base-Backbone interact. energy: -2.142 local terms energy: -583.722408 where: bonds (distance) C4'-P energy: -134.702 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -137.653 flat angles P-C4'-P energy: -69.395 tors. eta vs tors. theta energy: -149.517 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1953.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.252656 (E_RNA) where: Base-Base interactions energy: -1384.508 where: short stacking energy: -566.571 Base-Backbone interact. energy: 0.067 local terms energy: -574.811461 where: bonds (distance) C4'-P energy: -108.002 bonds (distance) P-C4' energy: -123.093 flat angles C4'-P-C4' energy: -142.210 flat angles P-C4'-P energy: -60.035 tors. eta vs tors. theta energy: -141.471 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2771.736222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.736222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.693076 (E_RNA) where: Base-Base interactions energy: -1906.173 where: short stacking energy: -840.898 Base-Backbone interact. energy: -1.927 local terms energy: -867.592191 where: bonds (distance) C4'-P energy: -154.954 bonds (distance) P-C4' energy: -148.585 flat angles C4'-P-C4' energy: -183.629 flat angles P-C4'-P energy: -118.860 tors. eta vs tors. theta energy: -261.564 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2708.971535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.971535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.312732 (E_RNA) where: Base-Base interactions energy: -1868.642 where: short stacking energy: -805.744 Base-Backbone interact. energy: -4.341 local terms energy: -839.330295 where: bonds (distance) C4'-P energy: -155.264 bonds (distance) P-C4' energy: -152.181 flat angles C4'-P-C4' energy: -174.491 flat angles P-C4'-P energy: -118.385 tors. eta vs tors. theta energy: -239.009 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2626.573507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.573507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.560041 (E_RNA) where: Base-Base interactions energy: -1825.975 where: short stacking energy: -758.040 Base-Backbone interact. energy: -1.215 local terms energy: -805.370409 where: bonds (distance) C4'-P energy: -139.193 bonds (distance) P-C4' energy: -155.396 flat angles C4'-P-C4' energy: -165.691 flat angles P-C4'-P energy: -118.362 tors. eta vs tors. theta energy: -226.727 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2508.282194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.282194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.707804 (E_RNA) where: Base-Base interactions energy: -1747.305 where: short stacking energy: -740.462 Base-Backbone interact. energy: -1.499 local terms energy: -761.903511 where: bonds (distance) C4'-P energy: -121.136 bonds (distance) P-C4' energy: -140.598 flat angles C4'-P-C4' energy: -167.181 flat angles P-C4'-P energy: -112.904 tors. eta vs tors. theta energy: -220.084 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2459.884788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.884788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.300247 (E_RNA) where: Base-Base interactions energy: -1751.902 where: short stacking energy: -732.055 Base-Backbone interact. energy: -0.147 local terms energy: -711.251686 where: bonds (distance) C4'-P energy: -120.441 bonds (distance) P-C4' energy: -132.280 flat angles C4'-P-C4' energy: -163.350 flat angles P-C4'-P energy: -87.642 tors. eta vs tors. theta energy: -207.539 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2262.535356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.535356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.534641 (E_RNA) where: Base-Base interactions energy: -1586.505 where: short stacking energy: -655.024 Base-Backbone interact. energy: -2.188 local terms energy: -676.841395 where: bonds (distance) C4'-P energy: -119.388 bonds (distance) P-C4' energy: -136.119 flat angles C4'-P-C4' energy: -153.414 flat angles P-C4'-P energy: -94.205 tors. eta vs tors. theta energy: -173.716 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2222.667230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.667230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.795148 (E_RNA) where: Base-Base interactions energy: -1565.109 where: short stacking energy: -661.793 Base-Backbone interact. energy: -1.052 local terms energy: -661.634627 where: bonds (distance) C4'-P energy: -127.945 bonds (distance) P-C4' energy: -127.917 flat angles C4'-P-C4' energy: -146.678 flat angles P-C4'-P energy: -89.850 tors. eta vs tors. theta energy: -169.245 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2101.122754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.122754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.625436 (E_RNA) where: Base-Base interactions energy: -1470.203 where: short stacking energy: -599.951 Base-Backbone interact. energy: -1.547 local terms energy: -632.875407 where: bonds (distance) C4'-P energy: -112.767 bonds (distance) P-C4' energy: -134.407 flat angles C4'-P-C4' energy: -149.601 flat angles P-C4'-P energy: -75.282 tors. eta vs tors. theta energy: -160.819 Dist. restrs. and SS energy: 3.503 (S_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: 294 Temperature: 1.300000 Total energy: -2020.682450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.682450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.338771 (E_RNA) where: Base-Base interactions energy: -1387.560 where: short stacking energy: -571.471 Base-Backbone interact. energy: 1.550 local terms energy: -638.327891 where: bonds (distance) C4'-P energy: -114.118 bonds (distance) P-C4' energy: -132.627 flat angles C4'-P-C4' energy: -158.328 flat angles P-C4'-P energy: -81.810 tors. eta vs tors. theta energy: -151.444 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1937.167774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.167774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.020901 (E_RNA) where: Base-Base interactions energy: -1336.219 where: short stacking energy: -535.850 Base-Backbone interact. energy: 1.591 local terms energy: -609.392671 where: bonds (distance) C4'-P energy: -112.510 bonds (distance) P-C4' energy: -125.162 flat angles C4'-P-C4' energy: -141.757 flat angles P-C4'-P energy: -90.194 tors. eta vs tors. theta energy: -139.770 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2745.242941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.242941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.621736 (E_RNA) where: Base-Base interactions energy: -1886.625 where: short stacking energy: -808.552 Base-Backbone interact. energy: -2.466 local terms energy: -861.529934 where: bonds (distance) C4'-P energy: -163.554 bonds (distance) P-C4' energy: -147.702 flat angles C4'-P-C4' energy: -181.835 flat angles P-C4'-P energy: -114.996 tors. eta vs tors. theta energy: -253.443 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2703.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.233020 (E_RNA) where: Base-Base interactions energy: -1898.032 where: short stacking energy: -798.832 Base-Backbone interact. energy: -1.806 local terms energy: -809.394804 where: bonds (distance) C4'-P energy: -148.809 bonds (distance) P-C4' energy: -141.226 flat angles C4'-P-C4' energy: -169.921 flat angles P-C4'-P energy: -107.731 tors. eta vs tors. theta energy: -241.707 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: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2603.785402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.785402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.534704 (E_RNA) where: Base-Base interactions energy: -1815.414 where: short stacking energy: -749.015 Base-Backbone interact. energy: -3.265 local terms energy: -788.856249 where: bonds (distance) C4'-P energy: -146.764 bonds (distance) P-C4' energy: -142.208 flat angles C4'-P-C4' energy: -162.029 flat angles P-C4'-P energy: -118.224 tors. eta vs tors. theta energy: -219.632 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2488.631984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.631984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.469340 (E_RNA) where: Base-Base interactions energy: -1742.888 where: short stacking energy: -704.526 Base-Backbone interact. energy: -4.291 local terms energy: -744.290220 where: bonds (distance) C4'-P energy: -132.788 bonds (distance) P-C4' energy: -142.191 flat angles C4'-P-C4' energy: -153.904 flat angles P-C4'-P energy: -100.065 tors. eta vs tors. theta energy: -215.342 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2458.347059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.347059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.157788 (E_RNA) where: Base-Base interactions energy: -1706.507 where: short stacking energy: -711.460 Base-Backbone interact. energy: -4.860 local terms energy: -750.791003 where: bonds (distance) C4'-P energy: -138.586 bonds (distance) P-C4' energy: -145.148 flat angles C4'-P-C4' energy: -166.817 flat angles P-C4'-P energy: -100.199 tors. eta vs tors. theta energy: -200.041 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2248.930973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.930973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.640685 (E_RNA) where: Base-Base interactions energy: -1578.390 where: short stacking energy: -635.734 Base-Backbone interact. energy: 6.505 local terms energy: -680.755906 where: bonds (distance) C4'-P energy: -128.105 bonds (distance) P-C4' energy: -134.793 flat angles C4'-P-C4' energy: -151.146 flat angles P-C4'-P energy: -91.146 tors. eta vs tors. theta energy: -175.566 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2216.985572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.985572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.058690 (E_RNA) where: Base-Base interactions energy: -1560.204 where: short stacking energy: -641.760 Base-Backbone interact. energy: -2.880 local terms energy: -662.975082 where: bonds (distance) C4'-P energy: -124.892 bonds (distance) P-C4' energy: -121.209 flat angles C4'-P-C4' energy: -143.060 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -180.383 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2059.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.714963 (E_RNA) where: Base-Base interactions energy: -1441.836 where: short stacking energy: -574.015 Base-Backbone interact. energy: -1.399 local terms energy: -620.479604 where: bonds (distance) C4'-P energy: -117.263 bonds (distance) P-C4' energy: -123.747 flat angles C4'-P-C4' energy: -134.133 flat angles P-C4'-P energy: -92.892 tors. eta vs tors. theta energy: -152.444 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1995.941225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.941225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.290862 (E_RNA) where: Base-Base interactions energy: -1386.341 where: short stacking energy: -551.904 Base-Backbone interact. energy: 1.033 local terms energy: -614.983093 where: bonds (distance) C4'-P energy: -124.239 bonds (distance) P-C4' energy: -108.853 flat angles C4'-P-C4' energy: -138.025 flat angles P-C4'-P energy: -91.217 tors. eta vs tors. theta energy: -152.649 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1891.721620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.721620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.621633 (E_RNA) where: Base-Base interactions energy: -1351.271 where: short stacking energy: -550.309 Base-Backbone interact. energy: 8.157 local terms energy: -555.506788 where: bonds (distance) C4'-P energy: -108.786 bonds (distance) P-C4' energy: -110.688 flat angles C4'-P-C4' energy: -115.112 flat angles P-C4'-P energy: -70.247 tors. eta vs tors. theta energy: -150.674 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2747.407364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.407364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.154204 (E_RNA) where: Base-Base interactions energy: -1924.850 where: short stacking energy: -810.635 Base-Backbone interact. energy: -3.778 local terms energy: -823.526503 where: bonds (distance) C4'-P energy: -131.253 bonds (distance) P-C4' energy: -158.640 flat angles C4'-P-C4' energy: -176.299 flat angles P-C4'-P energy: -118.204 tors. eta vs tors. theta energy: -239.131 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2680.626166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.469955 (E_RNA) where: Base-Base interactions energy: -1885.297 where: short stacking energy: -800.010 Base-Backbone interact. energy: -5.815 local terms energy: -792.357704 where: bonds (distance) C4'-P energy: -127.125 bonds (distance) P-C4' energy: -144.521 flat angles C4'-P-C4' energy: -178.956 flat angles P-C4'-P energy: -110.509 tors. eta vs tors. theta energy: -231.247 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2631.114214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.114214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.808713 (E_RNA) where: Base-Base interactions energy: -1824.912 where: short stacking energy: -759.810 Base-Backbone interact. energy: -0.466 local terms energy: -808.430914 where: bonds (distance) C4'-P energy: -139.127 bonds (distance) P-C4' energy: -147.880 flat angles C4'-P-C4' energy: -175.917 flat angles P-C4'-P energy: -113.642 tors. eta vs tors. theta energy: -231.865 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2518.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.294285 (E_RNA) where: Base-Base interactions energy: -1735.026 where: short stacking energy: -721.214 Base-Backbone interact. energy: -2.190 local terms energy: -784.078963 where: bonds (distance) C4'-P energy: -146.588 bonds (distance) P-C4' energy: -152.105 flat angles C4'-P-C4' energy: -158.948 flat angles P-C4'-P energy: -116.786 tors. eta vs tors. theta energy: -209.653 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2449.719282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.719282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.254344 (E_RNA) where: Base-Base interactions energy: -1712.982 where: short stacking energy: -698.875 Base-Backbone interact. energy: 3.002 local terms energy: -744.273964 where: bonds (distance) C4'-P energy: -125.741 bonds (distance) P-C4' energy: -139.364 flat angles C4'-P-C4' energy: -158.749 flat angles P-C4'-P energy: -109.851 tors. eta vs tors. theta energy: -210.570 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2300.702818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.702818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.270285 (E_RNA) where: Base-Base interactions energy: -1583.515 where: short stacking energy: -640.773 Base-Backbone interact. energy: 5.213 local terms energy: -723.967669 where: bonds (distance) C4'-P energy: -131.435 bonds (distance) P-C4' energy: -148.450 flat angles C4'-P-C4' energy: -165.817 flat angles P-C4'-P energy: -94.746 tors. eta vs tors. theta energy: -183.519 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2246.309687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.404605 (E_RNA) where: Base-Base interactions energy: -1551.840 where: short stacking energy: -642.061 Base-Backbone interact. energy: 0.608 local terms energy: -698.172460 where: bonds (distance) C4'-P energy: -117.356 bonds (distance) P-C4' energy: -133.271 flat angles C4'-P-C4' energy: -159.089 flat angles P-C4'-P energy: -109.222 tors. eta vs tors. theta energy: -179.235 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2089.438442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.438442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.474587 (E_RNA) where: Base-Base interactions energy: -1460.863 where: short stacking energy: -590.638 Base-Backbone interact. energy: -2.760 local terms energy: -629.851364 where: bonds (distance) C4'-P energy: -114.530 bonds (distance) P-C4' energy: -112.727 flat angles C4'-P-C4' energy: -150.928 flat angles P-C4'-P energy: -89.793 tors. eta vs tors. theta energy: -161.873 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2040.314717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.314717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.543768 (E_RNA) where: Base-Base interactions energy: -1467.557 where: short stacking energy: -593.702 Base-Backbone interact. energy: 0.161 local terms energy: -576.147789 where: bonds (distance) C4'-P energy: -90.824 bonds (distance) P-C4' energy: -119.911 flat angles C4'-P-C4' energy: -140.203 flat angles P-C4'-P energy: -75.174 tors. eta vs tors. theta energy: -150.036 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1960.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.418720 (E_RNA) where: Base-Base interactions energy: -1388.956 where: short stacking energy: -555.775 Base-Backbone interact. energy: -2.033 local terms energy: -576.430097 where: bonds (distance) C4'-P energy: -102.770 bonds (distance) P-C4' energy: -107.344 flat angles C4'-P-C4' energy: -141.698 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -149.864 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2778.745552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.745552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.143489 (E_RNA) where: Base-Base interactions energy: -1943.125 where: short stacking energy: -815.984 Base-Backbone interact. energy: -0.776 local terms energy: -839.242843 where: bonds (distance) C4'-P energy: -143.667 bonds (distance) P-C4' energy: -163.570 flat angles C4'-P-C4' energy: -169.439 flat angles P-C4'-P energy: -108.712 tors. eta vs tors. theta energy: -253.855 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2725.622415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.622415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.925198 (E_RNA) where: Base-Base interactions energy: -1877.199 where: short stacking energy: -818.295 Base-Backbone interact. energy: -1.800 local terms energy: -849.925974 where: bonds (distance) C4'-P energy: -144.034 bonds (distance) P-C4' energy: -173.795 flat angles C4'-P-C4' energy: -172.456 flat angles P-C4'-P energy: -116.049 tors. eta vs tors. theta energy: -243.593 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2626.673194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.232031 (E_RNA) where: Base-Base interactions energy: -1817.572 where: short stacking energy: -764.952 Base-Backbone interact. energy: -5.601 local terms energy: -804.059233 where: bonds (distance) C4'-P energy: -138.109 bonds (distance) P-C4' energy: -144.375 flat angles C4'-P-C4' energy: -170.148 flat angles P-C4'-P energy: -115.304 tors. eta vs tors. theta energy: -236.123 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2517.937431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.937431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.946854 (E_RNA) where: Base-Base interactions energy: -1762.032 where: short stacking energy: -747.304 Base-Backbone interact. energy: -3.994 local terms energy: -754.920438 where: bonds (distance) C4'-P energy: -125.496 bonds (distance) P-C4' energy: -127.348 flat angles C4'-P-C4' energy: -172.991 flat angles P-C4'-P energy: -108.230 tors. eta vs tors. theta energy: -220.856 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2441.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.102695 (E_RNA) where: Base-Base interactions energy: -1707.444 where: short stacking energy: -701.950 Base-Backbone interact. energy: 1.483 local terms energy: -739.141196 where: bonds (distance) C4'-P energy: -138.175 bonds (distance) P-C4' energy: -146.675 flat angles C4'-P-C4' energy: -146.017 flat angles P-C4'-P energy: -105.008 tors. eta vs tors. theta energy: -203.266 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2317.083237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.083237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.264404 (E_RNA) where: Base-Base interactions energy: -1641.625 where: short stacking energy: -688.532 Base-Backbone interact. energy: -3.098 local terms energy: -674.541006 where: bonds (distance) C4'-P energy: -105.364 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -161.252 flat angles P-C4'-P energy: -96.761 tors. eta vs tors. theta energy: -183.199 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2209.814566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.814566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.258778 (E_RNA) where: Base-Base interactions energy: -1555.898 where: short stacking energy: -657.503 Base-Backbone interact. energy: -3.033 local terms energy: -655.328039 where: bonds (distance) C4'-P energy: -104.349 bonds (distance) P-C4' energy: -117.442 flat angles C4'-P-C4' energy: -155.607 flat angles P-C4'-P energy: -93.377 tors. eta vs tors. theta energy: -184.553 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2125.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.208468 (E_RNA) where: Base-Base interactions energy: -1484.845 where: short stacking energy: -605.011 Base-Backbone interact. energy: -1.111 local terms energy: -642.252159 where: bonds (distance) C4'-P energy: -116.829 bonds (distance) P-C4' energy: -140.735 flat angles C4'-P-C4' energy: -137.734 flat angles P-C4'-P energy: -84.740 tors. eta vs tors. theta energy: -162.214 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2102.397175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.397175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.825089 (E_RNA) where: Base-Base interactions energy: -1474.957 where: short stacking energy: -581.411 Base-Backbone interact. energy: -0.686 local terms energy: -631.181697 where: bonds (distance) C4'-P energy: -103.991 bonds (distance) P-C4' energy: -117.197 flat angles C4'-P-C4' energy: -146.562 flat angles P-C4'-P energy: -98.816 tors. eta vs tors. theta energy: -164.615 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1987.764276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.764276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.161004 (E_RNA) where: Base-Base interactions energy: -1388.122 where: short stacking energy: -558.829 Base-Backbone interact. energy: 2.125 local terms energy: -608.164255 where: bonds (distance) C4'-P energy: -128.974 bonds (distance) P-C4' energy: -124.010 flat angles C4'-P-C4' energy: -126.272 flat angles P-C4'-P energy: -79.781 tors. eta vs tors. theta energy: -149.127 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2751.048434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.048434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.834942 (E_RNA) where: Base-Base interactions energy: -1892.285 where: short stacking energy: -806.950 Base-Backbone interact. energy: -5.119 local terms energy: -857.430814 where: bonds (distance) C4'-P energy: -158.670 bonds (distance) P-C4' energy: -145.950 flat angles C4'-P-C4' energy: -187.323 flat angles P-C4'-P energy: -118.658 tors. eta vs tors. theta energy: -246.829 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2698.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.337838 (E_RNA) where: Base-Base interactions energy: -1844.845 where: short stacking energy: -782.176 Base-Backbone interact. energy: -1.774 local terms energy: -854.718619 where: bonds (distance) C4'-P energy: -173.087 bonds (distance) P-C4' energy: -157.503 flat angles C4'-P-C4' energy: -160.077 flat angles P-C4'-P energy: -123.490 tors. eta vs tors. theta energy: -240.561 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2626.401354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.401354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.788099 (E_RNA) where: Base-Base interactions energy: -1841.901 where: short stacking energy: -793.788 Base-Backbone interact. energy: -3.876 local terms energy: -783.011311 where: bonds (distance) C4'-P energy: -148.198 bonds (distance) P-C4' energy: -136.883 flat angles C4'-P-C4' energy: -160.049 flat angles P-C4'-P energy: -96.698 tors. eta vs tors. theta energy: -241.183 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2528.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.046004 (E_RNA) where: Base-Base interactions energy: -1765.356 where: short stacking energy: -727.368 Base-Backbone interact. energy: 0.386 local terms energy: -766.076693 where: bonds (distance) C4'-P energy: -130.038 bonds (distance) P-C4' energy: -147.076 flat angles C4'-P-C4' energy: -169.115 flat angles P-C4'-P energy: -117.201 tors. eta vs tors. theta energy: -202.647 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2435.307420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.307420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.512582 (E_RNA) where: Base-Base interactions energy: -1662.186 where: short stacking energy: -727.748 Base-Backbone interact. energy: -2.763 local terms energy: -777.563575 where: bonds (distance) C4'-P energy: -132.427 bonds (distance) P-C4' energy: -140.013 flat angles C4'-P-C4' energy: -164.130 flat angles P-C4'-P energy: -125.216 tors. eta vs tors. theta energy: -215.778 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2313.870971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.870971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.840007 (E_RNA) where: Base-Base interactions energy: -1637.375 where: short stacking energy: -691.574 Base-Backbone interact. energy: 1.786 local terms energy: -680.250535 where: bonds (distance) C4'-P energy: -112.476 bonds (distance) P-C4' energy: -136.116 flat angles C4'-P-C4' energy: -146.525 flat angles P-C4'-P energy: -84.593 tors. eta vs tors. theta energy: -200.542 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2175.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.335057 (E_RNA) where: Base-Base interactions energy: -1528.881 where: short stacking energy: -619.290 Base-Backbone interact. energy: 1.011 local terms energy: -651.465126 where: bonds (distance) C4'-P energy: -125.739 bonds (distance) P-C4' energy: -120.833 flat angles C4'-P-C4' energy: -143.914 flat angles P-C4'-P energy: -94.033 tors. eta vs tors. theta energy: -166.946 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2173.493770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.493770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.430942 (E_RNA) where: Base-Base interactions energy: -1500.497 where: short stacking energy: -619.659 Base-Backbone interact. energy: -3.260 local terms energy: -673.673273 where: bonds (distance) C4'-P energy: -128.270 bonds (distance) P-C4' energy: -121.437 flat angles C4'-P-C4' energy: -128.051 flat angles P-C4'-P energy: -99.968 tors. eta vs tors. theta energy: -195.948 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1981.841323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.841323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.132141 (E_RNA) where: Base-Base interactions energy: -1409.961 where: short stacking energy: -560.465 Base-Backbone interact. energy: -2.623 local terms energy: -574.548270 where: bonds (distance) C4'-P energy: -107.918 bonds (distance) P-C4' energy: -112.629 flat angles C4'-P-C4' energy: -123.204 flat angles P-C4'-P energy: -82.463 tors. eta vs tors. theta energy: -148.335 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1968.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.368532 (E_RNA) where: Base-Base interactions energy: -1362.421 where: short stacking energy: -553.693 Base-Backbone interact. energy: -2.854 local terms energy: -610.093379 where: bonds (distance) C4'-P energy: -133.123 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -115.886 flat angles P-C4'-P energy: -83.365 tors. eta vs tors. theta energy: -162.182 Dist. restrs. and SS energy: 6.824 (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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2779.673118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.673118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.791856 (E_RNA) where: Base-Base interactions energy: -1925.552 where: short stacking energy: -818.140 Base-Backbone interact. energy: -3.269 local terms energy: -855.971497 where: bonds (distance) C4'-P energy: -150.322 bonds (distance) P-C4' energy: -149.111 flat angles C4'-P-C4' energy: -177.740 flat angles P-C4'-P energy: -124.629 tors. eta vs tors. theta energy: -254.169 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2657.397833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.397833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.296187 (E_RNA) where: Base-Base interactions energy: -1857.935 where: short stacking energy: -796.779 Base-Backbone interact. energy: -6.666 local terms energy: -795.695118 where: bonds (distance) C4'-P energy: -144.652 bonds (distance) P-C4' energy: -130.948 flat angles C4'-P-C4' energy: -163.489 flat angles P-C4'-P energy: -116.992 tors. eta vs tors. theta energy: -239.614 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2684.001754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.001754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.953571 (E_RNA) where: Base-Base interactions energy: -1861.157 where: short stacking energy: -780.712 Base-Backbone interact. energy: -5.784 local terms energy: -819.012090 where: bonds (distance) C4'-P energy: -154.144 bonds (distance) P-C4' energy: -144.229 flat angles C4'-P-C4' energy: -171.372 flat angles P-C4'-P energy: -111.274 tors. eta vs tors. theta energy: -237.993 Dist. restrs. and SS energy: 1.952 (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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2541.066188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.066188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.139779 (E_RNA) where: Base-Base interactions energy: -1763.922 where: short stacking energy: -742.406 Base-Backbone interact. energy: -1.595 local terms energy: -778.622855 where: bonds (distance) C4'-P energy: -133.203 bonds (distance) P-C4' energy: -150.888 flat angles C4'-P-C4' energy: -156.508 flat angles P-C4'-P energy: -115.781 tors. eta vs tors. theta energy: -222.243 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2397.581231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.581231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.869894 (E_RNA) where: Base-Base interactions energy: -1681.203 where: short stacking energy: -664.136 Base-Backbone interact. energy: -5.336 local terms energy: -714.330812 where: bonds (distance) C4'-P energy: -134.319 bonds (distance) P-C4' energy: -135.059 flat angles C4'-P-C4' energy: -150.113 flat angles P-C4'-P energy: -98.902 tors. eta vs tors. theta energy: -195.938 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2269.273541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.273541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.632815 (E_RNA) where: Base-Base interactions energy: -1564.557 where: short stacking energy: -653.908 Base-Backbone interact. energy: -0.763 local terms energy: -706.313215 where: bonds (distance) C4'-P energy: -140.066 bonds (distance) P-C4' energy: -142.419 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -89.643 tors. eta vs tors. theta energy: -188.077 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2171.215607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.215607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.727761 (E_RNA) where: Base-Base interactions energy: -1483.866 where: short stacking energy: -615.185 Base-Backbone interact. energy: -0.704 local terms energy: -693.157279 where: bonds (distance) C4'-P energy: -131.504 bonds (distance) P-C4' energy: -125.448 flat angles C4'-P-C4' energy: -157.647 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -190.650 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2115.391711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.391711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.501702 (E_RNA) where: Base-Base interactions energy: -1455.165 where: short stacking energy: -604.370 Base-Backbone interact. energy: 5.770 local terms energy: -673.106159 where: bonds (distance) C4'-P energy: -122.094 bonds (distance) P-C4' energy: -134.102 flat angles C4'-P-C4' energy: -144.431 flat angles P-C4'-P energy: -93.297 tors. eta vs tors. theta energy: -179.182 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2061.258730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.258730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.915200 (E_RNA) where: Base-Base interactions energy: -1446.071 where: short stacking energy: -581.492 Base-Backbone interact. energy: -1.558 local terms energy: -620.286342 where: bonds (distance) C4'-P energy: -107.623 bonds (distance) P-C4' energy: -112.228 flat angles C4'-P-C4' energy: -151.774 flat angles P-C4'-P energy: -88.362 tors. eta vs tors. theta energy: -160.300 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1954.655504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.655504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.239647 (E_RNA) where: Base-Base interactions energy: -1349.088 where: short stacking energy: -542.657 Base-Backbone interact. energy: 3.162 local terms energy: -615.313298 where: bonds (distance) C4'-P energy: -133.331 bonds (distance) P-C4' energy: -136.632 flat angles C4'-P-C4' energy: -112.265 flat angles P-C4'-P energy: -74.654 tors. eta vs tors. theta energy: -158.432 Dist. restrs. and SS energy: 6.584 (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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2775.787203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.787203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.817121 (E_RNA) where: Base-Base interactions energy: -1933.108 where: short stacking energy: -831.146 Base-Backbone interact. energy: -2.522 local terms energy: -844.187816 where: bonds (distance) C4'-P energy: -152.420 bonds (distance) P-C4' energy: -141.606 flat angles C4'-P-C4' energy: -169.055 flat angles P-C4'-P energy: -128.761 tors. eta vs tors. theta energy: -252.346 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2662.384686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.384686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.250629 (E_RNA) where: Base-Base interactions energy: -1866.174 where: short stacking energy: -778.360 Base-Backbone interact. energy: -2.101 local terms energy: -795.975218 where: bonds (distance) C4'-P energy: -130.001 bonds (distance) P-C4' energy: -139.610 flat angles C4'-P-C4' energy: -166.235 flat angles P-C4'-P energy: -124.188 tors. eta vs tors. theta energy: -235.941 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2666.091278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.091278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.103985 (E_RNA) where: Base-Base interactions energy: -1876.740 where: short stacking energy: -785.970 Base-Backbone interact. energy: -1.487 local terms energy: -789.877545 where: bonds (distance) C4'-P energy: -146.923 bonds (distance) P-C4' energy: -139.810 flat angles C4'-P-C4' energy: -167.276 flat angles P-C4'-P energy: -103.205 tors. eta vs tors. theta energy: -232.663 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2549.943699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.943699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.152515 (E_RNA) where: Base-Base interactions energy: -1780.539 where: short stacking energy: -753.630 Base-Backbone interact. energy: -4.844 local terms energy: -769.769400 where: bonds (distance) C4'-P energy: -126.640 bonds (distance) P-C4' energy: -139.112 flat angles C4'-P-C4' energy: -165.008 flat angles P-C4'-P energy: -109.681 tors. eta vs tors. theta energy: -229.329 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2428.114223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.114223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.534574 (E_RNA) where: Base-Base interactions energy: -1700.530 where: short stacking energy: -686.480 Base-Backbone interact. energy: -1.942 local terms energy: -729.062406 where: bonds (distance) C4'-P energy: -136.510 bonds (distance) P-C4' energy: -133.917 flat angles C4'-P-C4' energy: -154.836 flat angles P-C4'-P energy: -102.538 tors. eta vs tors. theta energy: -201.261 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2275.539839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.389567 (E_RNA) where: Base-Base interactions energy: -1568.066 where: short stacking energy: -676.318 Base-Backbone interact. energy: -2.695 local terms energy: -708.628591 where: bonds (distance) C4'-P energy: -123.956 bonds (distance) P-C4' energy: -136.455 flat angles C4'-P-C4' energy: -163.052 flat angles P-C4'-P energy: -94.716 tors. eta vs tors. theta energy: -190.450 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2244.308352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.308352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.802191 (E_RNA) where: Base-Base interactions energy: -1551.267 where: short stacking energy: -651.093 Base-Backbone interact. energy: 1.127 local terms energy: -698.661316 where: bonds (distance) C4'-P energy: -133.685 bonds (distance) P-C4' energy: -132.918 flat angles C4'-P-C4' energy: -146.352 flat angles P-C4'-P energy: -84.049 tors. eta vs tors. theta energy: -201.656 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2117.235206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.235206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.593614 (E_RNA) where: Base-Base interactions energy: -1505.121 where: short stacking energy: -628.853 Base-Backbone interact. energy: 0.298 local terms energy: -615.771112 where: bonds (distance) C4'-P energy: -109.229 bonds (distance) P-C4' energy: -108.591 flat angles C4'-P-C4' energy: -138.434 flat angles P-C4'-P energy: -67.085 tors. eta vs tors. theta energy: -192.431 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2052.430675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.430675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.198714 (E_RNA) where: Base-Base interactions energy: -1451.571 where: short stacking energy: -565.117 Base-Backbone interact. energy: 2.531 local terms energy: -606.158715 where: bonds (distance) C4'-P energy: -128.853 bonds (distance) P-C4' energy: -127.535 flat angles C4'-P-C4' energy: -125.199 flat angles P-C4'-P energy: -67.051 tors. eta vs tors. theta energy: -157.521 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1964.587802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.587802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.043541 (E_RNA) where: Base-Base interactions energy: -1406.831 where: short stacking energy: -562.324 Base-Backbone interact. energy: -5.455 local terms energy: -567.756865 where: bonds (distance) C4'-P energy: -112.933 bonds (distance) P-C4' energy: -106.155 flat angles C4'-P-C4' energy: -129.804 flat angles P-C4'-P energy: -69.491 tors. eta vs tors. theta energy: -149.374 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2749.175186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.175186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.822003 (E_RNA) where: Base-Base interactions energy: -1918.721 where: short stacking energy: -801.380 Base-Backbone interact. energy: 2.047 local terms energy: -836.148278 where: bonds (distance) C4'-P energy: -143.658 bonds (distance) P-C4' energy: -147.592 flat angles C4'-P-C4' energy: -171.742 flat angles P-C4'-P energy: -124.239 tors. eta vs tors. theta energy: -248.917 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2695.117872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.117872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.059476 (E_RNA) where: Base-Base interactions energy: -1889.390 where: short stacking energy: -796.890 Base-Backbone interact. energy: -2.386 local terms energy: -805.283883 where: bonds (distance) C4'-P energy: -144.223 bonds (distance) P-C4' energy: -149.671 flat angles C4'-P-C4' energy: -174.711 flat angles P-C4'-P energy: -103.475 tors. eta vs tors. theta energy: -233.204 Dist. restrs. and SS energy: 1.942 (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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2630.388504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.106929 (E_RNA) where: Base-Base interactions energy: -1828.843 where: short stacking energy: -767.056 Base-Backbone interact. energy: -4.632 local terms energy: -799.632366 where: bonds (distance) C4'-P energy: -145.614 bonds (distance) P-C4' energy: -141.170 flat angles C4'-P-C4' energy: -166.099 flat angles P-C4'-P energy: -111.632 tors. eta vs tors. theta energy: -235.117 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: 301 Temperature: 1.050000 Total energy: -2548.905611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.905611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.037994 (E_RNA) where: Base-Base interactions energy: -1786.399 where: short stacking energy: -741.406 Base-Backbone interact. energy: -2.606 local terms energy: -765.033655 where: bonds (distance) C4'-P energy: -120.046 bonds (distance) P-C4' energy: -155.018 flat angles C4'-P-C4' energy: -164.908 flat angles P-C4'-P energy: -104.492 tors. eta vs tors. theta energy: -220.571 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2509.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.647529 (E_RNA) where: Base-Base interactions energy: -1759.702 where: short stacking energy: -765.163 Base-Backbone interact. energy: -4.837 local terms energy: -750.108528 where: bonds (distance) C4'-P energy: -131.542 bonds (distance) P-C4' energy: -133.834 flat angles C4'-P-C4' energy: -162.897 flat angles P-C4'-P energy: -96.083 tors. eta vs tors. theta energy: -225.753 Dist. restrs. and SS energy: 5.433 (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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2318.351908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.351908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.688492 (E_RNA) where: Base-Base interactions energy: -1623.026 where: short stacking energy: -659.512 Base-Backbone interact. energy: -0.909 local terms energy: -700.753669 where: bonds (distance) C4'-P energy: -135.030 bonds (distance) P-C4' energy: -123.832 flat angles C4'-P-C4' energy: -160.421 flat angles P-C4'-P energy: -86.405 tors. eta vs tors. theta energy: -195.066 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2219.991779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.991779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.605577 (E_RNA) where: Base-Base interactions energy: -1535.816 where: short stacking energy: -630.158 Base-Backbone interact. energy: -1.833 local terms energy: -688.956385 where: bonds (distance) C4'-P energy: -133.191 bonds (distance) P-C4' energy: -131.897 flat angles C4'-P-C4' energy: -152.196 flat angles P-C4'-P energy: -90.962 tors. eta vs tors. theta energy: -180.710 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2104.150403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.150403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.436563 (E_RNA) where: Base-Base interactions energy: -1456.575 where: short stacking energy: -578.996 Base-Backbone interact. energy: 0.208 local terms energy: -651.069247 where: bonds (distance) C4'-P energy: -141.922 bonds (distance) P-C4' energy: -128.386 flat angles C4'-P-C4' energy: -136.209 flat angles P-C4'-P energy: -80.406 tors. eta vs tors. theta energy: -164.147 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2072.366073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.366073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.559417 (E_RNA) where: Base-Base interactions energy: -1438.650 where: short stacking energy: -593.185 Base-Backbone interact. energy: -3.922 local terms energy: -634.986761 where: bonds (distance) C4'-P energy: -135.746 bonds (distance) P-C4' energy: -113.175 flat angles C4'-P-C4' energy: -129.102 flat angles P-C4'-P energy: -97.860 tors. eta vs tors. theta energy: -159.103 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1928.229084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.229084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.341799 (E_RNA) where: Base-Base interactions energy: -1330.866 where: short stacking energy: -529.615 Base-Backbone interact. energy: -0.378 local terms energy: -601.098576 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -117.735 flat angles C4'-P-C4' energy: -134.334 flat angles P-C4'-P energy: -86.598 tors. eta vs tors. theta energy: -139.542 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2760.853140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.853140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.145839 (E_RNA) where: Base-Base interactions energy: -1918.950 where: short stacking energy: -816.885 Base-Backbone interact. energy: -1.643 local terms energy: -846.553168 where: bonds (distance) C4'-P energy: -140.401 bonds (distance) P-C4' energy: -159.473 flat angles C4'-P-C4' energy: -181.819 flat angles P-C4'-P energy: -112.352 tors. eta vs tors. theta energy: -252.509 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2664.563925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.563925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.161621 (E_RNA) where: Base-Base interactions energy: -1858.526 where: short stacking energy: -780.042 Base-Backbone interact. energy: -2.212 local terms energy: -806.423494 where: bonds (distance) C4'-P energy: -137.106 bonds (distance) P-C4' energy: -154.140 flat angles C4'-P-C4' energy: -168.881 flat angles P-C4'-P energy: -110.366 tors. eta vs tors. theta energy: -235.931 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2620.295685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.295685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.133975 (E_RNA) where: Base-Base interactions energy: -1810.575 where: short stacking energy: -766.935 Base-Backbone interact. energy: -0.195 local terms energy: -814.363775 where: bonds (distance) C4'-P energy: -148.970 bonds (distance) P-C4' energy: -147.793 flat angles C4'-P-C4' energy: -176.252 flat angles P-C4'-P energy: -109.866 tors. eta vs tors. theta energy: -231.483 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2604.508711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.508711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.386142 (E_RNA) where: Base-Base interactions energy: -1817.522 where: short stacking energy: -737.396 Base-Backbone interact. energy: -0.614 local terms energy: -789.250009 where: bonds (distance) C4'-P energy: -135.574 bonds (distance) P-C4' energy: -134.995 flat angles C4'-P-C4' energy: -173.322 flat angles P-C4'-P energy: -109.242 tors. eta vs tors. theta energy: -236.117 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2491.163493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.163493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.562164 (E_RNA) where: Base-Base interactions energy: -1729.901 where: short stacking energy: -744.358 Base-Backbone interact. energy: -1.164 local terms energy: -766.497244 where: bonds (distance) C4'-P energy: -138.757 bonds (distance) P-C4' energy: -146.542 flat angles C4'-P-C4' energy: -159.386 flat angles P-C4'-P energy: -104.691 tors. eta vs tors. theta energy: -217.122 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2296.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.402803 (E_RNA) where: Base-Base interactions energy: -1606.280 where: short stacking energy: -687.887 Base-Backbone interact. energy: 3.528 local terms energy: -700.650753 where: bonds (distance) C4'-P energy: -121.295 bonds (distance) P-C4' energy: -126.390 flat angles C4'-P-C4' energy: -144.624 flat angles P-C4'-P energy: -103.825 tors. eta vs tors. theta energy: -204.517 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2174.484631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.484631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.991570 (E_RNA) where: Base-Base interactions energy: -1513.228 where: short stacking energy: -613.284 Base-Backbone interact. energy: -1.038 local terms energy: -663.725357 where: bonds (distance) C4'-P energy: -120.316 bonds (distance) P-C4' energy: -143.554 flat angles C4'-P-C4' energy: -130.126 flat angles P-C4'-P energy: -86.755 tors. eta vs tors. theta energy: -182.974 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2166.193085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.193085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.722421 (E_RNA) where: Base-Base interactions energy: -1516.637 where: short stacking energy: -636.395 Base-Backbone interact. energy: -2.885 local terms energy: -650.199972 where: bonds (distance) C4'-P energy: -121.817 bonds (distance) P-C4' energy: -121.417 flat angles C4'-P-C4' energy: -133.897 flat angles P-C4'-P energy: -84.457 tors. eta vs tors. theta energy: -188.612 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2035.072884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.072884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.049421 (E_RNA) where: Base-Base interactions energy: -1383.099 where: short stacking energy: -556.219 Base-Backbone interact. energy: -2.660 local terms energy: -654.290562 where: bonds (distance) C4'-P energy: -139.420 bonds (distance) P-C4' energy: -132.983 flat angles C4'-P-C4' energy: -131.694 flat angles P-C4'-P energy: -99.934 tors. eta vs tors. theta energy: -150.260 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1961.992851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.992851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.160690 (E_RNA) where: Base-Base interactions energy: -1378.715 where: short stacking energy: -571.183 Base-Backbone interact. energy: 6.182 local terms energy: -599.627419 where: bonds (distance) C4'-P energy: -112.830 bonds (distance) P-C4' energy: -106.324 flat angles C4'-P-C4' energy: -137.940 flat angles P-C4'-P energy: -90.019 tors. eta vs tors. theta energy: -152.515 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2766.031683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.031683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.987339 (E_RNA) where: Base-Base interactions energy: -1934.719 where: short stacking energy: -820.770 Base-Backbone interact. energy: -0.363 local terms energy: -835.904531 where: bonds (distance) C4'-P energy: -142.504 bonds (distance) P-C4' energy: -158.725 flat angles C4'-P-C4' energy: -168.500 flat angles P-C4'-P energy: -126.495 tors. eta vs tors. theta energy: -239.681 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2701.366096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.366096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.004001 (E_RNA) where: Base-Base interactions energy: -1882.229 where: short stacking energy: -798.777 Base-Backbone interact. energy: -3.643 local terms energy: -818.132170 where: bonds (distance) C4'-P energy: -140.787 bonds (distance) P-C4' energy: -160.684 flat angles C4'-P-C4' energy: -169.021 flat angles P-C4'-P energy: -110.732 tors. eta vs tors. theta energy: -236.908 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2592.847287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.847287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.881190 (E_RNA) where: Base-Base interactions energy: -1778.176 where: short stacking energy: -786.401 Base-Backbone interact. energy: -1.500 local terms energy: -820.204405 where: bonds (distance) C4'-P energy: -141.669 bonds (distance) P-C4' energy: -147.359 flat angles C4'-P-C4' energy: -184.949 flat angles P-C4'-P energy: -111.937 tors. eta vs tors. theta energy: -234.291 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2590.661445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.661445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.252108 (E_RNA) where: Base-Base interactions energy: -1804.317 where: short stacking energy: -755.808 Base-Backbone interact. energy: -4.979 local terms energy: -783.955652 where: bonds (distance) C4'-P energy: -138.017 bonds (distance) P-C4' energy: -129.333 flat angles C4'-P-C4' energy: -169.826 flat angles P-C4'-P energy: -119.667 tors. eta vs tors. theta energy: -227.112 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2523.588213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.588213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.122231 (E_RNA) where: Base-Base interactions energy: -1754.885 where: short stacking energy: -720.613 Base-Backbone interact. energy: -4.034 local terms energy: -769.202928 where: bonds (distance) C4'-P energy: -130.687 bonds (distance) P-C4' energy: -142.635 flat angles C4'-P-C4' energy: -163.115 flat angles P-C4'-P energy: -107.644 tors. eta vs tors. theta energy: -225.122 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2341.073900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.073900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.121341 (E_RNA) where: Base-Base interactions energy: -1618.440 where: short stacking energy: -700.124 Base-Backbone interact. energy: 0.930 local terms energy: -728.611152 where: bonds (distance) C4'-P energy: -127.904 bonds (distance) P-C4' energy: -120.851 flat angles C4'-P-C4' energy: -167.968 flat angles P-C4'-P energy: -105.116 tors. eta vs tors. theta energy: -206.772 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2198.397241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.397241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.948982 (E_RNA) where: Base-Base interactions energy: -1527.606 where: short stacking energy: -631.837 Base-Backbone interact. energy: -2.702 local terms energy: -671.641120 where: bonds (distance) C4'-P energy: -122.937 bonds (distance) P-C4' energy: -128.445 flat angles C4'-P-C4' energy: -151.951 flat angles P-C4'-P energy: -93.707 tors. eta vs tors. theta energy: -174.601 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2178.034961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.034961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.680107 (E_RNA) where: Base-Base interactions energy: -1511.798 where: short stacking energy: -652.540 Base-Backbone interact. energy: -0.933 local terms energy: -669.949516 where: bonds (distance) C4'-P energy: -115.928 bonds (distance) P-C4' energy: -136.274 flat angles C4'-P-C4' energy: -135.212 flat angles P-C4'-P energy: -83.390 tors. eta vs tors. theta energy: -199.145 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2085.779859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.779859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.986038 (E_RNA) where: Base-Base interactions energy: -1469.619 where: short stacking energy: -590.030 Base-Backbone interact. energy: -2.515 local terms energy: -617.852347 where: bonds (distance) C4'-P energy: -92.439 bonds (distance) P-C4' energy: -123.344 flat angles C4'-P-C4' energy: -148.814 flat angles P-C4'-P energy: -84.409 tors. eta vs tors. theta energy: -168.847 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1996.125860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.125860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.239363 (E_RNA) where: Base-Base interactions energy: -1416.957 where: short stacking energy: -562.091 Base-Backbone interact. energy: -0.182 local terms energy: -587.100434 where: bonds (distance) C4'-P energy: -122.894 bonds (distance) P-C4' energy: -101.039 flat angles C4'-P-C4' energy: -121.770 flat angles P-C4'-P energy: -89.143 tors. eta vs tors. theta energy: -152.254 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2747.952821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.952821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.987477 (E_RNA) where: Base-Base interactions energy: -1919.695 where: short stacking energy: -832.547 Base-Backbone interact. energy: -2.541 local terms energy: -829.751733 where: bonds (distance) C4'-P energy: -150.230 bonds (distance) P-C4' energy: -159.303 flat angles C4'-P-C4' energy: -165.288 flat angles P-C4'-P energy: -113.709 tors. eta vs tors. theta energy: -241.221 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: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2676.314475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.314475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.705730 (E_RNA) where: Base-Base interactions energy: -1864.641 where: short stacking energy: -797.749 Base-Backbone interact. energy: -4.307 local terms energy: -809.757498 where: bonds (distance) C4'-P energy: -134.407 bonds (distance) P-C4' energy: -139.693 flat angles C4'-P-C4' energy: -173.274 flat angles P-C4'-P energy: -115.812 tors. eta vs tors. theta energy: -246.571 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2648.718642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.718642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.662509 (E_RNA) where: Base-Base interactions energy: -1847.933 where: short stacking energy: -778.200 Base-Backbone interact. energy: -3.791 local terms energy: -799.938204 where: bonds (distance) C4'-P energy: -147.999 bonds (distance) P-C4' energy: -133.039 flat angles C4'-P-C4' energy: -171.053 flat angles P-C4'-P energy: -112.427 tors. eta vs tors. theta energy: -235.420 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2502.050520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.050520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.056220 (E_RNA) where: Base-Base interactions energy: -1712.417 where: short stacking energy: -735.047 Base-Backbone interact. energy: 0.020 local terms energy: -793.659281 where: bonds (distance) C4'-P energy: -135.693 bonds (distance) P-C4' energy: -149.372 flat angles C4'-P-C4' energy: -171.085 flat angles P-C4'-P energy: -119.800 tors. eta vs tors. theta energy: -217.708 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2451.940272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.940272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.194344 (E_RNA) where: Base-Base interactions energy: -1706.375 where: short stacking energy: -693.809 Base-Backbone interact. energy: 1.119 local terms energy: -751.938165 where: bonds (distance) C4'-P energy: -128.614 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -155.558 flat angles P-C4'-P energy: -106.724 tors. eta vs tors. theta energy: -217.046 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2359.093835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.093835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.732290 (E_RNA) where: Base-Base interactions energy: -1663.303 where: short stacking energy: -708.530 Base-Backbone interact. energy: -1.550 local terms energy: -697.879272 where: bonds (distance) C4'-P energy: -124.318 bonds (distance) P-C4' energy: -122.557 flat angles C4'-P-C4' energy: -157.437 flat angles P-C4'-P energy: -89.337 tors. eta vs tors. theta energy: -204.231 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2247.851960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.851960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.885154 (E_RNA) where: Base-Base interactions energy: -1536.060 where: short stacking energy: -633.655 Base-Backbone interact. energy: 1.972 local terms energy: -719.797306 where: bonds (distance) C4'-P energy: -153.138 bonds (distance) P-C4' energy: -114.801 flat angles C4'-P-C4' energy: -151.900 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -202.638 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2159.824191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.824191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.710816 (E_RNA) where: Base-Base interactions energy: -1519.682 where: short stacking energy: -610.844 Base-Backbone interact. energy: -1.382 local terms energy: -642.647186 where: bonds (distance) C4'-P energy: -137.513 bonds (distance) P-C4' energy: -125.082 flat angles C4'-P-C4' energy: -127.900 flat angles P-C4'-P energy: -72.473 tors. eta vs tors. theta energy: -179.680 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2111.988348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.408530 (E_RNA) where: Base-Base interactions energy: -1496.289 where: short stacking energy: -604.210 Base-Backbone interact. energy: -1.984 local terms energy: -621.136254 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -127.280 flat angles C4'-P-C4' energy: -136.972 flat angles P-C4'-P energy: -93.680 tors. eta vs tors. theta energy: -172.903 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1954.768163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.768163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.417165 (E_RNA) where: Base-Base interactions energy: -1372.218 where: short stacking energy: -576.004 Base-Backbone interact. energy: 6.257 local terms energy: -596.455785 where: bonds (distance) C4'-P energy: -117.178 bonds (distance) P-C4' energy: -115.890 flat angles C4'-P-C4' energy: -129.823 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -164.484 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2768.870969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.870969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.647675 (E_RNA) where: Base-Base interactions energy: -1923.966 where: short stacking energy: -800.795 Base-Backbone interact. energy: -5.608 local terms energy: -845.073411 where: bonds (distance) C4'-P energy: -145.710 bonds (distance) P-C4' energy: -146.679 flat angles C4'-P-C4' energy: -186.185 flat angles P-C4'-P energy: -113.493 tors. eta vs tors. theta energy: -253.006 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: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2719.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.373321 (E_RNA) where: Base-Base interactions energy: -1909.614 where: short stacking energy: -817.634 Base-Backbone interact. energy: -1.750 local terms energy: -812.009034 where: bonds (distance) C4'-P energy: -137.904 bonds (distance) P-C4' energy: -142.736 flat angles C4'-P-C4' energy: -169.943 flat angles P-C4'-P energy: -118.013 tors. eta vs tors. theta energy: -243.413 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2641.624048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.624048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.488746 (E_RNA) where: Base-Base interactions energy: -1845.056 where: short stacking energy: -773.605 Base-Backbone interact. energy: -2.655 local terms energy: -797.777265 where: bonds (distance) C4'-P energy: -150.554 bonds (distance) P-C4' energy: -135.550 flat angles C4'-P-C4' energy: -160.936 flat angles P-C4'-P energy: -119.344 tors. eta vs tors. theta energy: -231.393 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2517.422166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.422166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.028723 (E_RNA) where: Base-Base interactions energy: -1752.142 where: short stacking energy: -748.392 Base-Backbone interact. energy: -3.672 local terms energy: -766.215279 where: bonds (distance) C4'-P energy: -129.648 bonds (distance) P-C4' energy: -139.422 flat angles C4'-P-C4' energy: -162.494 flat angles P-C4'-P energy: -112.206 tors. eta vs tors. theta energy: -222.444 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2461.655153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.655153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.294241 (E_RNA) where: Base-Base interactions energy: -1729.325 where: short stacking energy: -710.780 Base-Backbone interact. energy: -2.213 local terms energy: -732.756154 where: bonds (distance) C4'-P energy: -115.285 bonds (distance) P-C4' energy: -126.619 flat angles C4'-P-C4' energy: -162.012 flat angles P-C4'-P energy: -110.726 tors. eta vs tors. theta energy: -218.114 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2360.870347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.870347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.754375 (E_RNA) where: Base-Base interactions energy: -1650.971 where: short stacking energy: -681.853 Base-Backbone interact. energy: 1.291 local terms energy: -715.074218 where: bonds (distance) C4'-P energy: -119.949 bonds (distance) P-C4' energy: -144.379 flat angles C4'-P-C4' energy: -150.858 flat angles P-C4'-P energy: -83.860 tors. eta vs tors. theta energy: -216.028 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2226.739611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.739611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.612572 (E_RNA) where: Base-Base interactions energy: -1503.881 where: short stacking energy: -619.484 Base-Backbone interact. energy: 5.064 local terms energy: -732.795563 where: bonds (distance) C4'-P energy: -126.542 bonds (distance) P-C4' energy: -139.679 flat angles C4'-P-C4' energy: -152.096 flat angles P-C4'-P energy: -106.152 tors. eta vs tors. theta energy: -208.327 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2183.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.660757 (E_RNA) where: Base-Base interactions energy: -1508.837 where: short stacking energy: -640.798 Base-Backbone interact. energy: -3.241 local terms energy: -677.583297 where: bonds (distance) C4'-P energy: -126.635 bonds (distance) P-C4' energy: -122.820 flat angles C4'-P-C4' energy: -145.607 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -190.391 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2000.091096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.091096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.033802 (E_RNA) where: Base-Base interactions energy: -1389.767 where: short stacking energy: -562.923 Base-Backbone interact. energy: -2.894 local terms energy: -615.373271 where: bonds (distance) C4'-P energy: -140.448 bonds (distance) P-C4' energy: -105.438 flat angles C4'-P-C4' energy: -143.081 flat angles P-C4'-P energy: -81.555 tors. eta vs tors. theta energy: -144.852 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -2002.406158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.406158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.257422 (E_RNA) where: Base-Base interactions energy: -1395.782 where: short stacking energy: -591.526 Base-Backbone interact. energy: 0.589 local terms energy: -614.064685 where: bonds (distance) C4'-P energy: -103.918 bonds (distance) P-C4' energy: -120.295 flat angles C4'-P-C4' energy: -158.240 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -164.436 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2794.061661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.061661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.378489 (E_RNA) where: Base-Base interactions energy: -1939.454 where: short stacking energy: -810.627 Base-Backbone interact. energy: -5.203 local terms energy: -854.720955 where: bonds (distance) C4'-P energy: -155.293 bonds (distance) P-C4' energy: -149.083 flat angles C4'-P-C4' energy: -180.266 flat angles P-C4'-P energy: -125.445 tors. eta vs tors. theta energy: -244.635 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2696.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.893212 (E_RNA) where: Base-Base interactions energy: -1866.097 where: short stacking energy: -796.473 Base-Backbone interact. energy: -2.954 local terms energy: -829.842762 where: bonds (distance) C4'-P energy: -150.344 bonds (distance) P-C4' energy: -159.191 flat angles C4'-P-C4' energy: -173.063 flat angles P-C4'-P energy: -111.886 tors. eta vs tors. theta energy: -235.360 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2689.249967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.249967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.076093 (E_RNA) where: Base-Base interactions energy: -1869.121 where: short stacking energy: -793.311 Base-Backbone interact. energy: -1.514 local terms energy: -823.441040 where: bonds (distance) C4'-P energy: -152.639 bonds (distance) P-C4' energy: -138.794 flat angles C4'-P-C4' energy: -175.410 flat angles P-C4'-P energy: -117.668 tors. eta vs tors. theta energy: -238.930 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2541.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.069224 (E_RNA) where: Base-Base interactions energy: -1764.784 where: short stacking energy: -743.740 Base-Backbone interact. energy: 1.926 local terms energy: -782.211078 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -150.640 flat angles C4'-P-C4' energy: -165.947 flat angles P-C4'-P energy: -124.711 tors. eta vs tors. theta energy: -224.623 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2415.034285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.034285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.116440 (E_RNA) where: Base-Base interactions energy: -1695.058 where: short stacking energy: -715.404 Base-Backbone interact. energy: -4.035 local terms energy: -720.023286 where: bonds (distance) C4'-P energy: -130.031 bonds (distance) P-C4' energy: -128.467 flat angles C4'-P-C4' energy: -149.046 flat angles P-C4'-P energy: -101.286 tors. eta vs tors. theta energy: -211.193 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2264.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.512776 (E_RNA) where: Base-Base interactions energy: -1565.923 where: short stacking energy: -666.074 Base-Backbone interact. energy: -1.341 local terms energy: -700.248569 where: bonds (distance) C4'-P energy: -141.690 bonds (distance) P-C4' energy: -132.865 flat angles C4'-P-C4' energy: -145.487 flat angles P-C4'-P energy: -105.288 tors. eta vs tors. theta energy: -174.919 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2220.333012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.333012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.362177 (E_RNA) where: Base-Base interactions energy: -1542.368 where: short stacking energy: -646.557 Base-Backbone interact. energy: -3.745 local terms energy: -678.248353 where: bonds (distance) C4'-P energy: -110.114 bonds (distance) P-C4' energy: -121.380 flat angles C4'-P-C4' energy: -145.634 flat angles P-C4'-P energy: -106.843 tors. eta vs tors. theta energy: -194.277 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2138.886548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.886548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.172305 (E_RNA) where: Base-Base interactions energy: -1475.989 where: short stacking energy: -591.673 Base-Backbone interact. energy: -1.292 local terms energy: -663.890410 where: bonds (distance) C4'-P energy: -126.544 bonds (distance) P-C4' energy: -118.169 flat angles C4'-P-C4' energy: -148.312 flat angles P-C4'-P energy: -110.987 tors. eta vs tors. theta energy: -159.879 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2084.948578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.948578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.519018 (E_RNA) where: Base-Base interactions energy: -1485.913 where: short stacking energy: -607.080 Base-Backbone interact. energy: 0.146 local terms energy: -601.752647 where: bonds (distance) C4'-P energy: -116.118 bonds (distance) P-C4' energy: -108.379 flat angles C4'-P-C4' energy: -122.171 flat angles P-C4'-P energy: -82.653 tors. eta vs tors. theta energy: -172.432 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1969.074646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.074646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.068792 (E_RNA) where: Base-Base interactions energy: -1385.763 where: short stacking energy: -563.880 Base-Backbone interact. energy: 0.413 local terms energy: -590.718725 where: bonds (distance) C4'-P energy: -102.422 bonds (distance) P-C4' energy: -134.623 flat angles C4'-P-C4' energy: -123.300 flat angles P-C4'-P energy: -76.781 tors. eta vs tors. theta energy: -153.593 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2718.833511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.833511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.924368 (E_RNA) where: Base-Base interactions energy: -1891.174 where: short stacking energy: -794.549 Base-Backbone interact. energy: -3.443 local terms energy: -827.307396 where: bonds (distance) C4'-P energy: -141.693 bonds (distance) P-C4' energy: -152.141 flat angles C4'-P-C4' energy: -182.475 flat angles P-C4'-P energy: -113.522 tors. eta vs tors. theta energy: -237.477 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: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2764.608550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.608550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.761532 (E_RNA) where: Base-Base interactions energy: -1919.671 where: short stacking energy: -814.859 Base-Backbone interact. energy: -4.473 local terms energy: -842.617009 where: bonds (distance) C4'-P energy: -151.292 bonds (distance) P-C4' energy: -147.511 flat angles C4'-P-C4' energy: -177.006 flat angles P-C4'-P energy: -126.008 tors. eta vs tors. theta energy: -240.800 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2644.700063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.700063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.723666 (E_RNA) where: Base-Base interactions energy: -1837.040 where: short stacking energy: -759.249 Base-Backbone interact. energy: 0.472 local terms energy: -812.155247 where: bonds (distance) C4'-P energy: -147.569 bonds (distance) P-C4' energy: -145.492 flat angles C4'-P-C4' energy: -162.769 flat angles P-C4'-P energy: -119.284 tors. eta vs tors. theta energy: -237.041 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2542.184958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.184958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.272471 (E_RNA) where: Base-Base interactions energy: -1773.410 where: short stacking energy: -756.883 Base-Backbone interact. energy: -2.776 local terms energy: -772.086417 where: bonds (distance) C4'-P energy: -137.341 bonds (distance) P-C4' energy: -135.893 flat angles C4'-P-C4' energy: -162.724 flat angles P-C4'-P energy: -114.849 tors. eta vs tors. theta energy: -221.279 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2437.916672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.916672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.079756 (E_RNA) where: Base-Base interactions energy: -1711.432 where: short stacking energy: -709.688 Base-Backbone interact. energy: -0.315 local terms energy: -728.333437 where: bonds (distance) C4'-P energy: -111.243 bonds (distance) P-C4' energy: -140.598 flat angles C4'-P-C4' energy: -151.180 flat angles P-C4'-P energy: -112.378 tors. eta vs tors. theta energy: -212.934 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2346.858246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.858246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.842332 (E_RNA) where: Base-Base interactions energy: -1636.276 where: short stacking energy: -692.248 Base-Backbone interact. energy: -1.718 local terms energy: -713.848913 where: bonds (distance) C4'-P energy: -113.383 bonds (distance) P-C4' energy: -142.094 flat angles C4'-P-C4' energy: -157.424 flat angles P-C4'-P energy: -103.317 tors. eta vs tors. theta energy: -197.630 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2212.438860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.438860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.639967 (E_RNA) where: Base-Base interactions energy: -1529.285 where: short stacking energy: -650.955 Base-Backbone interact. energy: -2.102 local terms energy: -686.252990 where: bonds (distance) C4'-P energy: -124.490 bonds (distance) P-C4' energy: -119.085 flat angles C4'-P-C4' energy: -155.683 flat angles P-C4'-P energy: -95.793 tors. eta vs tors. theta energy: -191.202 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2132.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.207675 (E_RNA) where: Base-Base interactions energy: -1497.922 where: short stacking energy: -603.667 Base-Backbone interact. energy: 0.767 local terms energy: -646.052900 where: bonds (distance) C4'-P energy: -127.842 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -154.992 flat angles P-C4'-P energy: -76.096 tors. eta vs tors. theta energy: -172.263 Dist. restrs. and SS energy: 10.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2109.344541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.344541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.018689 (E_RNA) where: Base-Base interactions energy: -1483.377 where: short stacking energy: -603.080 Base-Backbone interact. energy: -0.024 local terms energy: -634.617274 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -129.504 flat angles C4'-P-C4' energy: -130.262 flat angles P-C4'-P energy: -77.712 tors. eta vs tors. theta energy: -175.849 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1941.374157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.374157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.609571 (E_RNA) where: Base-Base interactions energy: -1397.760 where: short stacking energy: -561.844 Base-Backbone interact. energy: -2.148 local terms energy: -545.701940 where: bonds (distance) C4'-P energy: -81.988 bonds (distance) P-C4' energy: -115.105 flat angles C4'-P-C4' energy: -133.278 flat angles P-C4'-P energy: -77.314 tors. eta vs tors. theta energy: -138.016 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2778.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.046775 (E_RNA) where: Base-Base interactions energy: -1926.986 where: short stacking energy: -818.118 Base-Backbone interact. energy: -4.603 local terms energy: -848.457924 where: bonds (distance) C4'-P energy: -139.603 bonds (distance) P-C4' energy: -153.086 flat angles C4'-P-C4' energy: -176.695 flat angles P-C4'-P energy: -132.316 tors. eta vs tors. theta energy: -246.757 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2697.712162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.712162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.756377 (E_RNA) where: Base-Base interactions energy: -1857.332 where: short stacking energy: -789.246 Base-Backbone interact. energy: -0.441 local terms energy: -844.982798 where: bonds (distance) C4'-P energy: -164.870 bonds (distance) P-C4' energy: -166.611 flat angles C4'-P-C4' energy: -156.303 flat angles P-C4'-P energy: -119.620 tors. eta vs tors. theta energy: -237.578 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2669.054300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.054300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.726056 (E_RNA) where: Base-Base interactions energy: -1876.339 where: short stacking energy: -796.255 Base-Backbone interact. energy: -0.144 local terms energy: -796.242794 where: bonds (distance) C4'-P energy: -140.837 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -171.085 flat angles P-C4'-P energy: -121.975 tors. eta vs tors. theta energy: -235.050 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2507.709411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.709411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.442379 (E_RNA) where: Base-Base interactions energy: -1712.664 where: short stacking energy: -741.567 Base-Backbone interact. energy: -2.186 local terms energy: -798.592673 where: bonds (distance) C4'-P energy: -140.750 bonds (distance) P-C4' energy: -152.046 flat angles C4'-P-C4' energy: -164.721 flat angles P-C4'-P energy: -107.093 tors. eta vs tors. theta energy: -233.983 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2386.451569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.451569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.406442 (E_RNA) where: Base-Base interactions energy: -1661.732 where: short stacking energy: -680.307 Base-Backbone interact. energy: -2.401 local terms energy: -727.273233 where: bonds (distance) C4'-P energy: -138.037 bonds (distance) P-C4' energy: -129.197 flat angles C4'-P-C4' energy: -153.778 flat angles P-C4'-P energy: -105.948 tors. eta vs tors. theta energy: -200.313 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2318.866273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.866273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.635099 (E_RNA) where: Base-Base interactions energy: -1584.546 where: short stacking energy: -656.829 Base-Backbone interact. energy: -4.029 local terms energy: -736.059527 where: bonds (distance) C4'-P energy: -137.902 bonds (distance) P-C4' energy: -146.417 flat angles C4'-P-C4' energy: -152.791 flat angles P-C4'-P energy: -107.919 tors. eta vs tors. theta energy: -191.030 Dist. restrs. and SS energy: 5.769 (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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2228.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.096768 (E_RNA) where: Base-Base interactions energy: -1538.207 where: short stacking energy: -631.375 Base-Backbone interact. energy: -1.934 local terms energy: -691.955333 where: bonds (distance) C4'-P energy: -110.309 bonds (distance) P-C4' energy: -150.522 flat angles C4'-P-C4' energy: -149.479 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -179.852 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2134.772332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.772332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.799763 (E_RNA) where: Base-Base interactions energy: -1520.446 where: short stacking energy: -626.182 Base-Backbone interact. energy: -3.901 local terms energy: -614.452556 where: bonds (distance) C4'-P energy: -120.464 bonds (distance) P-C4' energy: -103.538 flat angles C4'-P-C4' energy: -139.041 flat angles P-C4'-P energy: -85.190 tors. eta vs tors. theta energy: -166.219 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2109.501802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.501802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.569581 (E_RNA) where: Base-Base interactions energy: -1435.142 where: short stacking energy: -591.990 Base-Backbone interact. energy: -4.015 local terms energy: -682.412516 where: bonds (distance) C4'-P energy: -124.023 bonds (distance) P-C4' energy: -131.046 flat angles C4'-P-C4' energy: -152.154 flat angles P-C4'-P energy: -101.589 tors. eta vs tors. theta energy: -173.600 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1918.992951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.992951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.242172 (E_RNA) where: Base-Base interactions energy: -1363.512 where: short stacking energy: -563.308 Base-Backbone interact. energy: -2.712 local terms energy: -565.018331 where: bonds (distance) C4'-P energy: -131.581 bonds (distance) P-C4' energy: -114.950 flat angles C4'-P-C4' energy: -117.764 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -147.791 Dist. restrs. and SS energy: 12.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2791.864764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.864764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.101924 (E_RNA) where: Base-Base interactions energy: -1956.081 where: short stacking energy: -846.479 Base-Backbone interact. energy: -2.772 local terms energy: -836.248315 where: bonds (distance) C4'-P energy: -137.406 bonds (distance) P-C4' energy: -152.747 flat angles C4'-P-C4' energy: -175.443 flat angles P-C4'-P energy: -126.066 tors. eta vs tors. theta energy: -244.587 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2675.476985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.476985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.054578 (E_RNA) where: Base-Base interactions energy: -1822.927 where: short stacking energy: -779.534 Base-Backbone interact. energy: -1.417 local terms energy: -856.710518 where: bonds (distance) C4'-P energy: -155.743 bonds (distance) P-C4' energy: -159.986 flat angles C4'-P-C4' energy: -175.955 flat angles P-C4'-P energy: -117.267 tors. eta vs tors. theta energy: -247.759 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2615.567686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.567686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.379933 (E_RNA) where: Base-Base interactions energy: -1825.096 where: short stacking energy: -755.094 Base-Backbone interact. energy: -5.356 local terms energy: -787.928477 where: bonds (distance) C4'-P energy: -139.934 bonds (distance) P-C4' energy: -143.714 flat angles C4'-P-C4' energy: -173.682 flat angles P-C4'-P energy: -113.389 tors. eta vs tors. theta energy: -217.209 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2520.621801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.621801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.532317 (E_RNA) where: Base-Base interactions energy: -1758.254 where: short stacking energy: -735.856 Base-Backbone interact. energy: -1.721 local terms energy: -765.556931 where: bonds (distance) C4'-P energy: -132.309 bonds (distance) P-C4' energy: -146.287 flat angles C4'-P-C4' energy: -163.629 flat angles P-C4'-P energy: -106.290 tors. eta vs tors. theta energy: -217.042 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2390.474081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.474081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.722812 (E_RNA) where: Base-Base interactions energy: -1653.640 where: short stacking energy: -689.790 Base-Backbone interact. energy: -0.729 local terms energy: -742.354325 where: bonds (distance) C4'-P energy: -145.950 bonds (distance) P-C4' energy: -128.911 flat angles C4'-P-C4' energy: -163.761 flat angles P-C4'-P energy: -98.932 tors. eta vs tors. theta energy: -204.799 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2321.812946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.812946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.448218 (E_RNA) where: Base-Base interactions energy: -1594.255 where: short stacking energy: -663.124 Base-Backbone interact. energy: 3.460 local terms energy: -736.653535 where: bonds (distance) C4'-P energy: -127.201 bonds (distance) P-C4' energy: -138.747 flat angles C4'-P-C4' energy: -162.621 flat angles P-C4'-P energy: -109.252 tors. eta vs tors. theta energy: -198.832 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2187.647339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.647339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.642052 (E_RNA) where: Base-Base interactions energy: -1505.640 where: short stacking energy: -614.676 Base-Backbone interact. energy: 4.184 local terms energy: -688.186256 where: bonds (distance) C4'-P energy: -141.648 bonds (distance) P-C4' energy: -134.093 flat angles C4'-P-C4' energy: -146.093 flat angles P-C4'-P energy: -94.124 tors. eta vs tors. theta energy: -172.229 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2180.425336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.425336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.947874 (E_RNA) where: Base-Base interactions energy: -1505.442 where: short stacking energy: -630.263 Base-Backbone interact. energy: 1.383 local terms energy: -680.888734 where: bonds (distance) C4'-P energy: -127.386 bonds (distance) P-C4' energy: -132.686 flat angles C4'-P-C4' energy: -152.361 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -180.245 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2046.745619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.745619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.719165 (E_RNA) where: Base-Base interactions energy: -1431.641 where: short stacking energy: -597.652 Base-Backbone interact. energy: -3.005 local terms energy: -621.072585 where: bonds (distance) C4'-P energy: -86.738 bonds (distance) P-C4' energy: -115.365 flat angles C4'-P-C4' energy: -167.845 flat angles P-C4'-P energy: -86.314 tors. eta vs tors. theta energy: -164.811 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1929.339287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.339287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.122487 (E_RNA) where: Base-Base interactions energy: -1364.301 where: short stacking energy: -524.504 Base-Backbone interact. energy: 0.370 local terms energy: -570.191149 where: bonds (distance) C4'-P energy: -109.383 bonds (distance) P-C4' energy: -126.153 flat angles C4'-P-C4' energy: -129.666 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -136.448 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2795.609515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.609515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.310749 (E_RNA) where: Base-Base interactions energy: -1939.547 where: short stacking energy: -833.592 Base-Backbone interact. energy: -3.420 local terms energy: -856.344361 where: bonds (distance) C4'-P energy: -150.101 bonds (distance) P-C4' energy: -146.737 flat angles C4'-P-C4' energy: -175.021 flat angles P-C4'-P energy: -127.761 tors. eta vs tors. theta energy: -256.723 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2663.337636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.337636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.948478 (E_RNA) where: Base-Base interactions energy: -1867.979 where: short stacking energy: -791.683 Base-Backbone interact. energy: -1.135 local terms energy: -797.834588 where: bonds (distance) C4'-P energy: -131.781 bonds (distance) P-C4' energy: -145.032 flat angles C4'-P-C4' energy: -178.983 flat angles P-C4'-P energy: -107.286 tors. eta vs tors. theta energy: -234.753 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2619.586003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.586003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.593579 (E_RNA) where: Base-Base interactions energy: -1826.068 where: short stacking energy: -727.109 Base-Backbone interact. energy: -4.495 local terms energy: -792.031119 where: bonds (distance) C4'-P energy: -143.750 bonds (distance) P-C4' energy: -137.778 flat angles C4'-P-C4' energy: -172.808 flat angles P-C4'-P energy: -121.349 tors. eta vs tors. theta energy: -216.346 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2540.385104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.985057 (E_RNA) where: Base-Base interactions energy: -1729.604 where: short stacking energy: -729.675 Base-Backbone interact. energy: -3.764 local terms energy: -811.616763 where: bonds (distance) C4'-P energy: -146.194 bonds (distance) P-C4' energy: -149.795 flat angles C4'-P-C4' energy: -170.646 flat angles P-C4'-P energy: -125.531 tors. eta vs tors. theta energy: -219.451 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2356.400863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.400863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.771201 (E_RNA) where: Base-Base interactions energy: -1629.866 where: short stacking energy: -691.643 Base-Backbone interact. energy: -2.507 local terms energy: -726.398508 where: bonds (distance) C4'-P energy: -142.377 bonds (distance) P-C4' energy: -133.144 flat angles C4'-P-C4' energy: -149.234 flat angles P-C4'-P energy: -106.909 tors. eta vs tors. theta energy: -194.735 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2359.424680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.424680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.458264 (E_RNA) where: Base-Base interactions energy: -1617.630 where: short stacking energy: -678.765 Base-Backbone interact. energy: -1.237 local terms energy: -745.591660 where: bonds (distance) C4'-P energy: -138.052 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -158.297 flat angles P-C4'-P energy: -110.701 tors. eta vs tors. theta energy: -198.209 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2217.375333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.375333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.214954 (E_RNA) where: Base-Base interactions energy: -1561.286 where: short stacking energy: -626.359 Base-Backbone interact. energy: -3.528 local terms energy: -656.401123 where: bonds (distance) C4'-P energy: -134.478 bonds (distance) P-C4' energy: -104.616 flat angles C4'-P-C4' energy: -148.020 flat angles P-C4'-P energy: -95.796 tors. eta vs tors. theta energy: -173.491 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2169.630396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.630396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.571738 (E_RNA) where: Base-Base interactions energy: -1487.519 where: short stacking energy: -600.053 Base-Backbone interact. energy: -1.030 local terms energy: -684.023016 where: bonds (distance) C4'-P energy: -134.439 bonds (distance) P-C4' energy: -138.408 flat angles C4'-P-C4' energy: -140.605 flat angles P-C4'-P energy: -90.681 tors. eta vs tors. theta energy: -179.890 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2018.673194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.968216 (E_RNA) where: Base-Base interactions energy: -1402.122 where: short stacking energy: -566.010 Base-Backbone interact. energy: -0.080 local terms energy: -624.766208 where: bonds (distance) C4'-P energy: -118.860 bonds (distance) P-C4' energy: -122.720 flat angles C4'-P-C4' energy: -128.920 flat angles P-C4'-P energy: -91.196 tors. eta vs tors. theta energy: -163.071 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1943.200594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.200594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.602317 (E_RNA) where: Base-Base interactions energy: -1387.944 where: short stacking energy: -550.735 Base-Backbone interact. energy: 1.771 local terms energy: -563.428811 where: bonds (distance) C4'-P energy: -107.132 bonds (distance) P-C4' energy: -120.002 flat angles C4'-P-C4' energy: -127.810 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -149.967 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2791.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.574951 (E_RNA) where: Base-Base interactions energy: -1938.009 where: short stacking energy: -835.111 Base-Backbone interact. energy: -5.624 local terms energy: -850.942440 where: bonds (distance) C4'-P energy: -137.524 bonds (distance) P-C4' energy: -158.720 flat angles C4'-P-C4' energy: -177.410 flat angles P-C4'-P energy: -128.199 tors. eta vs tors. theta energy: -249.090 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2731.518717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.518717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.285916 (E_RNA) where: Base-Base interactions energy: -1901.327 where: short stacking energy: -797.507 Base-Backbone interact. energy: 1.056 local terms energy: -834.015445 where: bonds (distance) C4'-P energy: -144.282 bonds (distance) P-C4' energy: -159.547 flat angles C4'-P-C4' energy: -180.212 flat angles P-C4'-P energy: -106.511 tors. eta vs tors. theta energy: -243.465 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2597.006658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.006658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.020914 (E_RNA) where: Base-Base interactions energy: -1810.130 where: short stacking energy: -780.679 Base-Backbone interact. energy: -2.691 local terms energy: -788.200756 where: bonds (distance) C4'-P energy: -132.495 bonds (distance) P-C4' energy: -129.912 flat angles C4'-P-C4' energy: -170.476 flat angles P-C4'-P energy: -119.261 tors. eta vs tors. theta energy: -236.057 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2511.044327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.044327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.933326 (E_RNA) where: Base-Base interactions energy: -1783.679 where: short stacking energy: -754.648 Base-Backbone interact. energy: 1.988 local terms energy: -735.242202 where: bonds (distance) C4'-P energy: -135.248 bonds (distance) P-C4' energy: -124.866 flat angles C4'-P-C4' energy: -154.307 flat angles P-C4'-P energy: -95.946 tors. eta vs tors. theta energy: -224.876 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2395.441413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.441413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.462974 (E_RNA) where: Base-Base interactions energy: -1646.240 where: short stacking energy: -692.510 Base-Backbone interact. energy: 2.346 local terms energy: -756.569636 where: bonds (distance) C4'-P energy: -127.691 bonds (distance) P-C4' energy: -149.393 flat angles C4'-P-C4' energy: -164.174 flat angles P-C4'-P energy: -107.285 tors. eta vs tors. theta energy: -208.028 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2341.517166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.517166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.588816 (E_RNA) where: Base-Base interactions energy: -1642.099 where: short stacking energy: -682.663 Base-Backbone interact. energy: -1.860 local terms energy: -703.629699 where: bonds (distance) C4'-P energy: -128.183 bonds (distance) P-C4' energy: -129.364 flat angles C4'-P-C4' energy: -152.640 flat angles P-C4'-P energy: -93.083 tors. eta vs tors. theta energy: -200.360 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2226.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.266385 (E_RNA) where: Base-Base interactions energy: -1594.021 where: short stacking energy: -648.275 Base-Backbone interact. energy: -3.263 local terms energy: -632.981693 where: bonds (distance) C4'-P energy: -113.475 bonds (distance) P-C4' energy: -104.560 flat angles C4'-P-C4' energy: -136.647 flat angles P-C4'-P energy: -98.348 tors. eta vs tors. theta energy: -179.952 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2131.962045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.962045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.083885 (E_RNA) where: Base-Base interactions energy: -1485.574 where: short stacking energy: -604.093 Base-Backbone interact. energy: -3.206 local terms energy: -646.303160 where: bonds (distance) C4'-P energy: -119.330 bonds (distance) P-C4' energy: -120.594 flat angles C4'-P-C4' energy: -144.761 flat angles P-C4'-P energy: -94.387 tors. eta vs tors. theta energy: -167.231 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2058.252256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.252256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.197790 (E_RNA) where: Base-Base interactions energy: -1421.162 where: short stacking energy: -568.717 Base-Backbone interact. energy: -2.214 local terms energy: -641.822414 where: bonds (distance) C4'-P energy: -122.484 bonds (distance) P-C4' energy: -120.189 flat angles C4'-P-C4' energy: -140.971 flat angles P-C4'-P energy: -93.912 tors. eta vs tors. theta energy: -164.266 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1985.528239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.528239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.946313 (E_RNA) where: Base-Base interactions energy: -1386.838 where: short stacking energy: -566.855 Base-Backbone interact. energy: -3.755 local terms energy: -602.353040 where: bonds (distance) C4'-P energy: -108.307 bonds (distance) P-C4' energy: -135.579 flat angles C4'-P-C4' energy: -115.790 flat angles P-C4'-P energy: -75.514 tors. eta vs tors. theta energy: -167.163 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2783.308759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.308759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.840588 (E_RNA) where: Base-Base interactions energy: -1939.472 where: short stacking energy: -821.674 Base-Backbone interact. energy: -3.040 local terms energy: -843.328613 where: bonds (distance) C4'-P energy: -151.359 bonds (distance) P-C4' energy: -161.671 flat angles C4'-P-C4' energy: -175.175 flat angles P-C4'-P energy: -114.095 tors. eta vs tors. theta energy: -241.028 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2723.055320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.055320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.941678 (E_RNA) where: Base-Base interactions energy: -1897.268 where: short stacking energy: -794.045 Base-Backbone interact. energy: -0.539 local terms energy: -827.134617 where: bonds (distance) C4'-P energy: -149.657 bonds (distance) P-C4' energy: -148.447 flat angles C4'-P-C4' energy: -172.769 flat angles P-C4'-P energy: -119.667 tors. eta vs tors. theta energy: -236.596 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2579.852463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.852463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.475462 (E_RNA) where: Base-Base interactions energy: -1738.563 where: short stacking energy: -758.392 Base-Backbone interact. energy: -4.883 local terms energy: -842.029973 where: bonds (distance) C4'-P energy: -155.656 bonds (distance) P-C4' energy: -155.405 flat angles C4'-P-C4' energy: -165.351 flat angles P-C4'-P energy: -124.144 tors. eta vs tors. theta energy: -241.473 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2536.499145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.499145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.650073 (E_RNA) where: Base-Base interactions energy: -1770.725 where: short stacking energy: -727.288 Base-Backbone interact. energy: -6.112 local terms energy: -764.812680 where: bonds (distance) C4'-P energy: -140.985 bonds (distance) P-C4' energy: -146.058 flat angles C4'-P-C4' energy: -152.108 flat angles P-C4'-P energy: -108.158 tors. eta vs tors. theta energy: -217.504 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2406.302483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.302483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.098396 (E_RNA) where: Base-Base interactions energy: -1675.066 where: short stacking energy: -728.049 Base-Backbone interact. energy: -3.114 local terms energy: -732.918478 where: bonds (distance) C4'-P energy: -127.688 bonds (distance) P-C4' energy: -134.363 flat angles C4'-P-C4' energy: -159.109 flat angles P-C4'-P energy: -108.699 tors. eta vs tors. theta energy: -203.059 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2310.488599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.488599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.876548 (E_RNA) where: Base-Base interactions energy: -1620.812 where: short stacking energy: -660.578 Base-Backbone interact. energy: -4.400 local terms energy: -689.664924 where: bonds (distance) C4'-P energy: -128.550 bonds (distance) P-C4' energy: -151.880 flat angles C4'-P-C4' energy: -138.841 flat angles P-C4'-P energy: -94.616 tors. eta vs tors. theta energy: -175.778 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2244.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.061782 (E_RNA) where: Base-Base interactions energy: -1589.482 where: short stacking energy: -633.296 Base-Backbone interact. energy: 1.369 local terms energy: -657.948937 where: bonds (distance) C4'-P energy: -112.149 bonds (distance) P-C4' energy: -143.307 flat angles C4'-P-C4' energy: -142.625 flat angles P-C4'-P energy: -76.218 tors. eta vs tors. theta energy: -183.649 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2131.904888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.904888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.685805 (E_RNA) where: Base-Base interactions energy: -1467.394 where: short stacking energy: -607.746 Base-Backbone interact. energy: -1.486 local terms energy: -667.805627 where: bonds (distance) C4'-P energy: -109.472 bonds (distance) P-C4' energy: -136.003 flat angles C4'-P-C4' energy: -146.099 flat angles P-C4'-P energy: -102.662 tors. eta vs tors. theta energy: -173.569 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2075.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.799502 (E_RNA) where: Base-Base interactions energy: -1433.475 where: short stacking energy: -586.820 Base-Backbone interact. energy: -0.383 local terms energy: -645.942063 where: bonds (distance) C4'-P energy: -118.482 bonds (distance) P-C4' energy: -131.056 flat angles C4'-P-C4' energy: -160.684 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -169.805 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1986.632796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.632796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.688388 (E_RNA) where: Base-Base interactions energy: -1403.263 where: short stacking energy: -544.651 Base-Backbone interact. energy: -0.663 local terms energy: -587.762977 where: bonds (distance) C4'-P energy: -147.542 bonds (distance) P-C4' energy: -106.923 flat angles C4'-P-C4' energy: -117.822 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -135.087 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2774.586104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.462826 (E_RNA) where: Base-Base interactions energy: -1947.145 where: short stacking energy: -811.440 Base-Backbone interact. energy: -4.307 local terms energy: -827.011357 where: bonds (distance) C4'-P energy: -157.200 bonds (distance) P-C4' energy: -143.929 flat angles C4'-P-C4' energy: -178.134 flat angles P-C4'-P energy: -107.713 tors. eta vs tors. theta energy: -240.036 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2710.294885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.294885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.426587 (E_RNA) where: Base-Base interactions energy: -1894.605 where: short stacking energy: -789.365 Base-Backbone interact. energy: -4.645 local terms energy: -814.177518 where: bonds (distance) C4'-P energy: -142.221 bonds (distance) P-C4' energy: -149.160 flat angles C4'-P-C4' energy: -168.329 flat angles P-C4'-P energy: -114.781 tors. eta vs tors. theta energy: -239.686 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2589.649021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.649021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.566609 (E_RNA) where: Base-Base interactions energy: -1795.028 where: short stacking energy: -762.844 Base-Backbone interact. energy: -3.027 local terms energy: -795.511814 where: bonds (distance) C4'-P energy: -138.929 bonds (distance) P-C4' energy: -146.076 flat angles C4'-P-C4' energy: -168.943 flat angles P-C4'-P energy: -109.286 tors. eta vs tors. theta energy: -232.279 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2531.329112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.329112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.358073 (E_RNA) where: Base-Base interactions energy: -1775.857 where: short stacking energy: -733.785 Base-Backbone interact. energy: -5.316 local terms energy: -756.184896 where: bonds (distance) C4'-P energy: -138.199 bonds (distance) P-C4' energy: -133.574 flat angles C4'-P-C4' energy: -164.914 flat angles P-C4'-P energy: -103.631 tors. eta vs tors. theta energy: -215.867 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2429.570814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.570814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.501307 (E_RNA) where: Base-Base interactions energy: -1668.938 where: short stacking energy: -711.579 Base-Backbone interact. energy: -0.907 local terms energy: -762.656268 where: bonds (distance) C4'-P energy: -126.282 bonds (distance) P-C4' energy: -153.877 flat angles C4'-P-C4' energy: -155.974 flat angles P-C4'-P energy: -106.563 tors. eta vs tors. theta energy: -219.960 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2320.978049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.978049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.613548 (E_RNA) where: Base-Base interactions energy: -1625.710 where: short stacking energy: -668.858 Base-Backbone interact. energy: 2.180 local terms energy: -700.083518 where: bonds (distance) C4'-P energy: -134.209 bonds (distance) P-C4' energy: -124.719 flat angles C4'-P-C4' energy: -148.622 flat angles P-C4'-P energy: -99.227 tors. eta vs tors. theta energy: -193.307 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2208.271453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.271453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.259297 (E_RNA) where: Base-Base interactions energy: -1540.642 where: short stacking energy: -641.483 Base-Backbone interact. energy: 0.362 local terms energy: -672.978957 where: bonds (distance) C4'-P energy: -117.865 bonds (distance) P-C4' energy: -132.570 flat angles C4'-P-C4' energy: -139.265 flat angles P-C4'-P energy: -100.808 tors. eta vs tors. theta energy: -182.471 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2101.010940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.010940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.545690 (E_RNA) where: Base-Base interactions energy: -1439.491 where: short stacking energy: -587.160 Base-Backbone interact. energy: -3.519 local terms energy: -662.536396 where: bonds (distance) C4'-P energy: -125.333 bonds (distance) P-C4' energy: -136.913 flat angles C4'-P-C4' energy: -147.909 flat angles P-C4'-P energy: -86.532 tors. eta vs tors. theta energy: -165.849 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1946.662255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.662255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.311737 (E_RNA) where: Base-Base interactions energy: -1352.626 where: short stacking energy: -517.534 Base-Backbone interact. energy: 0.244 local terms energy: -598.929529 where: bonds (distance) C4'-P energy: -113.689 bonds (distance) P-C4' energy: -129.797 flat angles C4'-P-C4' energy: -123.111 flat angles P-C4'-P energy: -91.507 tors. eta vs tors. theta energy: -140.825 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1895.882448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.909726 (E_RNA) where: Base-Base interactions energy: -1327.795 where: short stacking energy: -535.057 Base-Backbone interact. energy: -3.648 local terms energy: -571.466621 where: bonds (distance) C4'-P energy: -96.774 bonds (distance) P-C4' energy: -119.048 flat angles C4'-P-C4' energy: -135.154 flat angles P-C4'-P energy: -86.830 tors. eta vs tors. theta energy: -133.661 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2823.970524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.970524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.264959 (E_RNA) where: Base-Base interactions energy: -1991.610 where: short stacking energy: -829.621 Base-Backbone interact. energy: -5.918 local terms energy: -828.736855 where: bonds (distance) C4'-P energy: -134.415 bonds (distance) P-C4' energy: -152.864 flat angles C4'-P-C4' energy: -170.811 flat angles P-C4'-P energy: -129.404 tors. eta vs tors. theta energy: -241.243 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2704.690270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.690270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.838109 (E_RNA) where: Base-Base interactions energy: -1891.069 where: short stacking energy: -780.307 Base-Backbone interact. energy: 1.075 local terms energy: -819.843600 where: bonds (distance) C4'-P energy: -136.532 bonds (distance) P-C4' energy: -153.483 flat angles C4'-P-C4' energy: -180.780 flat angles P-C4'-P energy: -118.638 tors. eta vs tors. theta energy: -230.410 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2593.625463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.625463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.917721 (E_RNA) where: Base-Base interactions energy: -1809.959 where: short stacking energy: -755.658 Base-Backbone interact. energy: -0.994 local terms energy: -785.964506 where: bonds (distance) C4'-P energy: -136.930 bonds (distance) P-C4' energy: -142.948 flat angles C4'-P-C4' energy: -174.422 flat angles P-C4'-P energy: -116.269 tors. eta vs tors. theta energy: -215.396 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2543.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.984037 (E_RNA) where: Base-Base interactions energy: -1765.949 where: short stacking energy: -746.116 Base-Backbone interact. energy: -3.861 local terms energy: -778.173729 where: bonds (distance) C4'-P energy: -143.679 bonds (distance) P-C4' energy: -143.221 flat angles C4'-P-C4' energy: -158.620 flat angles P-C4'-P energy: -113.438 tors. eta vs tors. theta energy: -219.216 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2381.655055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.655055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.698509 (E_RNA) where: Base-Base interactions energy: -1659.435 where: short stacking energy: -701.471 Base-Backbone interact. energy: -1.454 local terms energy: -723.809304 where: bonds (distance) C4'-P energy: -114.032 bonds (distance) P-C4' energy: -140.713 flat angles C4'-P-C4' energy: -157.088 flat angles P-C4'-P energy: -97.693 tors. eta vs tors. theta energy: -214.283 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2296.949522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.949522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.544849 (E_RNA) where: Base-Base interactions energy: -1598.301 where: short stacking energy: -671.471 Base-Backbone interact. energy: -3.555 local terms energy: -698.688692 where: bonds (distance) C4'-P energy: -131.418 bonds (distance) P-C4' energy: -128.621 flat angles C4'-P-C4' energy: -162.085 flat angles P-C4'-P energy: -83.111 tors. eta vs tors. theta energy: -193.453 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2205.879977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.879977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.341161 (E_RNA) where: Base-Base interactions energy: -1521.639 where: short stacking energy: -615.880 Base-Backbone interact. energy: -1.395 local terms energy: -687.306696 where: bonds (distance) C4'-P energy: -132.625 bonds (distance) P-C4' energy: -119.605 flat angles C4'-P-C4' energy: -153.420 flat angles P-C4'-P energy: -103.406 tors. eta vs tors. theta energy: -178.250 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2118.614506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.614506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.049195 (E_RNA) where: Base-Base interactions energy: -1493.130 where: short stacking energy: -623.687 Base-Backbone interact. energy: 4.328 local terms energy: -633.247463 where: bonds (distance) C4'-P energy: -121.241 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -68.649 tors. eta vs tors. theta energy: -174.780 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1970.198595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.198595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.095029 (E_RNA) where: Base-Base interactions energy: -1413.088 where: short stacking energy: -580.198 Base-Backbone interact. energy: 0.523 local terms energy: -561.530091 where: bonds (distance) C4'-P energy: -107.874 bonds (distance) P-C4' energy: -118.663 flat angles C4'-P-C4' energy: -116.792 flat angles P-C4'-P energy: -78.576 tors. eta vs tors. theta energy: -139.625 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1926.622981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.622981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.842864 (E_RNA) where: Base-Base interactions energy: -1402.178 where: short stacking energy: -556.946 Base-Backbone interact. energy: -3.120 local terms energy: -529.545207 where: bonds (distance) C4'-P energy: -106.281 bonds (distance) P-C4' energy: -84.615 flat angles C4'-P-C4' energy: -128.930 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -148.856 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2824.257954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.257954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.097678 (E_RNA) where: Base-Base interactions energy: -1959.677 where: short stacking energy: -815.938 Base-Backbone interact. energy: -5.274 local terms energy: -861.146722 where: bonds (distance) C4'-P energy: -163.714 bonds (distance) P-C4' energy: -166.314 flat angles C4'-P-C4' energy: -173.009 flat angles P-C4'-P energy: -114.867 tors. eta vs tors. theta energy: -243.243 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2699.009811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.009811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.199100 (E_RNA) where: Base-Base interactions energy: -1899.712 where: short stacking energy: -796.040 Base-Backbone interact. energy: -2.068 local terms energy: -802.419051 where: bonds (distance) C4'-P energy: -136.847 bonds (distance) P-C4' energy: -153.354 flat angles C4'-P-C4' energy: -171.890 flat angles P-C4'-P energy: -116.324 tors. eta vs tors. theta energy: -224.003 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2623.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.193170 (E_RNA) where: Base-Base interactions energy: -1830.201 where: short stacking energy: -774.027 Base-Backbone interact. energy: -3.816 local terms energy: -795.175966 where: bonds (distance) C4'-P energy: -133.597 bonds (distance) P-C4' energy: -149.907 flat angles C4'-P-C4' energy: -168.686 flat angles P-C4'-P energy: -110.279 tors. eta vs tors. theta energy: -232.707 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2537.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.512109 (E_RNA) where: Base-Base interactions energy: -1775.631 where: short stacking energy: -749.048 Base-Backbone interact. energy: -4.788 local terms energy: -760.093365 where: bonds (distance) C4'-P energy: -113.063 bonds (distance) P-C4' energy: -143.796 flat angles C4'-P-C4' energy: -164.417 flat angles P-C4'-P energy: -112.277 tors. eta vs tors. theta energy: -226.540 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2434.052574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.052574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.008181 (E_RNA) where: Base-Base interactions energy: -1691.840 where: short stacking energy: -701.644 Base-Backbone interact. energy: -2.066 local terms energy: -744.102271 where: bonds (distance) C4'-P energy: -117.599 bonds (distance) P-C4' energy: -134.454 flat angles C4'-P-C4' energy: -158.970 flat angles P-C4'-P energy: -101.469 tors. eta vs tors. theta energy: -231.611 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2285.431110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.431110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.329891 (E_RNA) where: Base-Base interactions energy: -1582.627 where: short stacking energy: -674.793 Base-Backbone interact. energy: -2.339 local terms energy: -703.363612 where: bonds (distance) C4'-P energy: -114.311 bonds (distance) P-C4' energy: -147.146 flat angles C4'-P-C4' energy: -136.490 flat angles P-C4'-P energy: -104.619 tors. eta vs tors. theta energy: -200.797 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2259.434197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.434197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.645885 (E_RNA) where: Base-Base interactions energy: -1554.251 where: short stacking energy: -641.234 Base-Backbone interact. energy: -1.837 local terms energy: -707.558255 where: bonds (distance) C4'-P energy: -125.667 bonds (distance) P-C4' energy: -123.928 flat angles C4'-P-C4' energy: -157.555 flat angles P-C4'-P energy: -108.890 tors. eta vs tors. theta energy: -191.518 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2103.133507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.133507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.486111 (E_RNA) where: Base-Base interactions energy: -1483.786 where: short stacking energy: -634.755 Base-Backbone interact. energy: -1.091 local terms energy: -631.609030 where: bonds (distance) C4'-P energy: -124.325 bonds (distance) P-C4' energy: -108.404 flat angles C4'-P-C4' energy: -137.057 flat angles P-C4'-P energy: -93.982 tors. eta vs tors. theta energy: -167.842 Dist. restrs. and SS energy: 13.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2091.316951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.469693 (E_RNA) where: Base-Base interactions energy: -1477.888 where: short stacking energy: -611.704 Base-Backbone interact. energy: 1.068 local terms energy: -618.649559 where: bonds (distance) C4'-P energy: -121.667 bonds (distance) P-C4' energy: -118.885 flat angles C4'-P-C4' energy: -129.782 flat angles P-C4'-P energy: -79.412 tors. eta vs tors. theta energy: -168.902 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1934.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.727104 (E_RNA) where: Base-Base interactions energy: -1354.884 where: short stacking energy: -530.009 Base-Backbone interact. energy: -0.104 local terms energy: -585.739039 where: bonds (distance) C4'-P energy: -109.785 bonds (distance) P-C4' energy: -129.486 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -64.960 tors. eta vs tors. theta energy: -156.459 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2813.774108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.774108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.971118 (E_RNA) where: Base-Base interactions energy: -1942.909 where: short stacking energy: -814.137 Base-Backbone interact. energy: -0.993 local terms energy: -873.069763 where: bonds (distance) C4'-P energy: -164.851 bonds (distance) P-C4' energy: -158.355 flat angles C4'-P-C4' energy: -176.622 flat angles P-C4'-P energy: -119.266 tors. eta vs tors. theta energy: -253.975 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2701.609508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.609508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.074377 (E_RNA) where: Base-Base interactions energy: -1870.308 where: short stacking energy: -776.564 Base-Backbone interact. energy: -4.840 local terms energy: -829.926954 where: bonds (distance) C4'-P energy: -147.905 bonds (distance) P-C4' energy: -157.221 flat angles C4'-P-C4' energy: -173.733 flat angles P-C4'-P energy: -118.706 tors. eta vs tors. theta energy: -232.363 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2665.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.213981 (E_RNA) where: Base-Base interactions energy: -1867.902 where: short stacking energy: -783.756 Base-Backbone interact. energy: -3.204 local terms energy: -800.108203 where: bonds (distance) C4'-P energy: -121.925 bonds (distance) P-C4' energy: -149.035 flat angles C4'-P-C4' energy: -171.117 flat angles P-C4'-P energy: -121.549 tors. eta vs tors. theta energy: -236.482 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2500.813139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.813139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.509365 (E_RNA) where: Base-Base interactions energy: -1741.870 where: short stacking energy: -718.749 Base-Backbone interact. energy: 0.059 local terms energy: -760.698212 where: bonds (distance) C4'-P energy: -129.942 bonds (distance) P-C4' energy: -134.221 flat angles C4'-P-C4' energy: -170.094 flat angles P-C4'-P energy: -119.930 tors. eta vs tors. theta energy: -206.511 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2380.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.970056 (E_RNA) where: Base-Base interactions energy: -1660.404 where: short stacking energy: -694.793 Base-Backbone interact. energy: -3.158 local terms energy: -720.408108 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -136.464 flat angles C4'-P-C4' energy: -154.241 flat angles P-C4'-P energy: -122.043 tors. eta vs tors. theta energy: -198.953 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2320.430336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.430336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.495359 (E_RNA) where: Base-Base interactions energy: -1597.800 where: short stacking energy: -662.740 Base-Backbone interact. energy: -5.204 local terms energy: -721.490614 where: bonds (distance) C4'-P energy: -137.370 bonds (distance) P-C4' energy: -133.459 flat angles C4'-P-C4' energy: -158.708 flat angles P-C4'-P energy: -85.128 tors. eta vs tors. theta energy: -206.826 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2235.175534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.175534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.443287 (E_RNA) where: Base-Base interactions energy: -1566.849 where: short stacking energy: -665.856 Base-Backbone interact. energy: -2.245 local terms energy: -670.349400 where: bonds (distance) C4'-P energy: -116.914 bonds (distance) P-C4' energy: -126.502 flat angles C4'-P-C4' energy: -150.821 flat angles P-C4'-P energy: -88.137 tors. eta vs tors. theta energy: -187.976 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2084.720890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.720890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.501612 (E_RNA) where: Base-Base interactions energy: -1450.115 where: short stacking energy: -579.601 Base-Backbone interact. energy: -1.830 local terms energy: -641.556540 where: bonds (distance) C4'-P energy: -125.199 bonds (distance) P-C4' energy: -132.349 flat angles C4'-P-C4' energy: -132.132 flat angles P-C4'-P energy: -90.647 tors. eta vs tors. theta energy: -161.230 Dist. restrs. and SS energy: 8.781 (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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2014.507344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.507344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.631452 (E_RNA) where: Base-Base interactions energy: -1397.201 where: short stacking energy: -542.796 Base-Backbone interact. energy: -2.558 local terms energy: -622.872576 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -135.867 flat angles C4'-P-C4' energy: -134.233 flat angles P-C4'-P energy: -75.138 tors. eta vs tors. theta energy: -154.524 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1925.767696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.767696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.187267 (E_RNA) where: Base-Base interactions energy: -1363.066 where: short stacking energy: -532.844 Base-Backbone interact. energy: -2.855 local terms energy: -576.266180 where: bonds (distance) C4'-P energy: -127.198 bonds (distance) P-C4' energy: -102.934 flat angles C4'-P-C4' energy: -139.796 flat angles P-C4'-P energy: -66.366 tors. eta vs tors. theta energy: -139.972 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2774.348984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.348984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.382198 (E_RNA) where: Base-Base interactions energy: -1911.941 where: short stacking energy: -800.821 Base-Backbone interact. energy: -5.312 local terms energy: -859.128881 where: bonds (distance) C4'-P energy: -144.607 bonds (distance) P-C4' energy: -165.892 flat angles C4'-P-C4' energy: -176.782 flat angles P-C4'-P energy: -122.466 tors. eta vs tors. theta energy: -249.382 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2740.866445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.866445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.489625 (E_RNA) where: Base-Base interactions energy: -1919.496 where: short stacking energy: -793.346 Base-Backbone interact. energy: -3.000 local terms energy: -821.993459 where: bonds (distance) C4'-P energy: -150.215 bonds (distance) P-C4' energy: -137.936 flat angles C4'-P-C4' energy: -182.052 flat angles P-C4'-P energy: -117.535 tors. eta vs tors. theta energy: -234.255 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2577.773055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.773055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.950495 (E_RNA) where: Base-Base interactions energy: -1804.324 where: short stacking energy: -765.135 Base-Backbone interact. energy: -1.344 local terms energy: -782.283158 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -140.168 flat angles C4'-P-C4' energy: -170.545 flat angles P-C4'-P energy: -118.130 tors. eta vs tors. theta energy: -231.706 Dist. restrs. and SS energy: 10.177 (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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2509.421387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.421387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.737246 (E_RNA) where: Base-Base interactions energy: -1740.312 where: short stacking energy: -733.061 Base-Backbone interact. energy: -3.423 local terms energy: -769.001894 where: bonds (distance) C4'-P energy: -137.526 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -159.753 flat angles P-C4'-P energy: -101.850 tors. eta vs tors. theta energy: -225.999 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2358.163051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.163051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.630105 (E_RNA) where: Base-Base interactions energy: -1630.985 where: short stacking energy: -677.111 Base-Backbone interact. energy: -0.516 local terms energy: -735.128906 where: bonds (distance) C4'-P energy: -130.480 bonds (distance) P-C4' energy: -135.243 flat angles C4'-P-C4' energy: -160.263 flat angles P-C4'-P energy: -106.774 tors. eta vs tors. theta energy: -202.369 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2320.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.641235 (E_RNA) where: Base-Base interactions energy: -1612.060 where: short stacking energy: -681.212 Base-Backbone interact. energy: -3.927 local terms energy: -707.654003 where: bonds (distance) C4'-P energy: -109.195 bonds (distance) P-C4' energy: -127.115 flat angles C4'-P-C4' energy: -175.273 flat angles P-C4'-P energy: -102.993 tors. eta vs tors. theta energy: -193.078 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2248.441975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.441975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.685568 (E_RNA) where: Base-Base interactions energy: -1526.876 where: short stacking energy: -624.384 Base-Backbone interact. energy: -0.397 local terms energy: -724.412089 where: bonds (distance) C4'-P energy: -138.490 bonds (distance) P-C4' energy: -124.909 flat angles C4'-P-C4' energy: -161.910 flat angles P-C4'-P energy: -99.785 tors. eta vs tors. theta energy: -199.318 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2143.631520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.631520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.260099 (E_RNA) where: Base-Base interactions energy: -1512.376 where: short stacking energy: -612.975 Base-Backbone interact. energy: -2.634 local terms energy: -634.250767 where: bonds (distance) C4'-P energy: -101.278 bonds (distance) P-C4' energy: -128.574 flat angles C4'-P-C4' energy: -136.991 flat angles P-C4'-P energy: -89.118 tors. eta vs tors. theta energy: -178.290 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2063.633656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.633656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.925205 (E_RNA) where: Base-Base interactions energy: -1437.999 where: short stacking energy: -583.273 Base-Backbone interact. energy: -3.421 local terms energy: -625.504676 where: bonds (distance) C4'-P energy: -117.278 bonds (distance) P-C4' energy: -135.167 flat angles C4'-P-C4' energy: -136.569 flat angles P-C4'-P energy: -66.975 tors. eta vs tors. theta energy: -169.516 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1960.238543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.238543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.578225 (E_RNA) where: Base-Base interactions energy: -1356.598 where: short stacking energy: -560.382 Base-Backbone interact. energy: 1.114 local terms energy: -613.094344 where: bonds (distance) C4'-P energy: -116.551 bonds (distance) P-C4' energy: -113.097 flat angles C4'-P-C4' energy: -154.119 flat angles P-C4'-P energy: -83.218 tors. eta vs tors. theta energy: -146.110 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2798.113729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.250690 (E_RNA) where: Base-Base interactions energy: -1960.024 where: short stacking energy: -816.154 Base-Backbone interact. energy: 0.669 local terms energy: -840.896029 where: bonds (distance) C4'-P energy: -138.272 bonds (distance) P-C4' energy: -162.805 flat angles C4'-P-C4' energy: -174.104 flat angles P-C4'-P energy: -120.482 tors. eta vs tors. theta energy: -245.233 Dist. restrs. and SS energy: 2.137 (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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2726.813161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.813161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.088228 (E_RNA) where: Base-Base interactions energy: -1910.878 where: short stacking energy: -780.826 Base-Backbone interact. energy: -4.865 local terms energy: -814.345018 where: bonds (distance) C4'-P energy: -147.119 bonds (distance) P-C4' energy: -144.908 flat angles C4'-P-C4' energy: -166.666 flat angles P-C4'-P energy: -118.030 tors. eta vs tors. theta energy: -237.622 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2569.984270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.984270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.577781 (E_RNA) where: Base-Base interactions energy: -1806.446 where: short stacking energy: -782.102 Base-Backbone interact. energy: -1.718 local terms energy: -770.414010 where: bonds (distance) C4'-P energy: -123.971 bonds (distance) P-C4' energy: -139.019 flat angles C4'-P-C4' energy: -177.191 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -227.353 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2506.875533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.875533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.487142 (E_RNA) where: Base-Base interactions energy: -1766.928 where: short stacking energy: -739.686 Base-Backbone interact. energy: -2.549 local terms energy: -745.009385 where: bonds (distance) C4'-P energy: -121.892 bonds (distance) P-C4' energy: -142.428 flat angles C4'-P-C4' energy: -160.563 flat angles P-C4'-P energy: -103.877 tors. eta vs tors. theta energy: -216.250 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2368.896648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.896648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.982490 (E_RNA) where: Base-Base interactions energy: -1636.134 where: short stacking energy: -678.845 Base-Backbone interact. energy: -2.515 local terms energy: -732.333527 where: bonds (distance) C4'-P energy: -129.269 bonds (distance) P-C4' energy: -141.990 flat angles C4'-P-C4' energy: -161.139 flat angles P-C4'-P energy: -85.488 tors. eta vs tors. theta energy: -214.448 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2308.024810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.024810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.397197 (E_RNA) where: Base-Base interactions energy: -1613.028 where: short stacking energy: -667.992 Base-Backbone interact. energy: -2.616 local terms energy: -694.753219 where: bonds (distance) C4'-P energy: -122.349 bonds (distance) P-C4' energy: -131.033 flat angles C4'-P-C4' energy: -147.293 flat angles P-C4'-P energy: -95.366 tors. eta vs tors. theta energy: -198.712 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2225.720119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.720119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.533513 (E_RNA) where: Base-Base interactions energy: -1582.639 where: short stacking energy: -651.068 Base-Backbone interact. energy: -1.991 local terms energy: -645.904341 where: bonds (distance) C4'-P energy: -114.157 bonds (distance) P-C4' energy: -131.375 flat angles C4'-P-C4' energy: -143.080 flat angles P-C4'-P energy: -86.068 tors. eta vs tors. theta energy: -171.224 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2087.189481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.189481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.739931 (E_RNA) where: Base-Base interactions energy: -1489.058 where: short stacking energy: -579.581 Base-Backbone interact. energy: -1.673 local terms energy: -601.008692 where: bonds (distance) C4'-P energy: -120.135 bonds (distance) P-C4' energy: -108.782 flat angles C4'-P-C4' energy: -147.330 flat angles P-C4'-P energy: -69.075 tors. eta vs tors. theta energy: -155.687 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2076.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.420697 (E_RNA) where: Base-Base interactions energy: -1480.345 where: short stacking energy: -594.487 Base-Backbone interact. energy: -0.286 local terms energy: -598.790208 where: bonds (distance) C4'-P energy: -97.162 bonds (distance) P-C4' energy: -127.575 flat angles C4'-P-C4' energy: -137.251 flat angles P-C4'-P energy: -74.358 tors. eta vs tors. theta energy: -162.444 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1921.350377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.350377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.868978 (E_RNA) where: Base-Base interactions energy: -1398.289 where: short stacking energy: -550.377 Base-Backbone interact. energy: -3.470 local terms energy: -526.109823 where: bonds (distance) C4'-P energy: -90.995 bonds (distance) P-C4' energy: -98.310 flat angles C4'-P-C4' energy: -116.394 flat angles P-C4'-P energy: -72.872 tors. eta vs tors. theta energy: -147.539 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2815.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.728465 (E_RNA) where: Base-Base interactions energy: -1961.331 where: short stacking energy: -840.394 Base-Backbone interact. energy: -5.810 local terms energy: -850.587424 where: bonds (distance) C4'-P energy: -150.523 bonds (distance) P-C4' energy: -143.263 flat angles C4'-P-C4' energy: -181.081 flat angles P-C4'-P energy: -129.484 tors. eta vs tors. theta energy: -246.236 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2702.997001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.997001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.683680 (E_RNA) where: Base-Base interactions energy: -1889.456 where: short stacking energy: -803.189 Base-Backbone interact. energy: -4.158 local terms energy: -813.069397 where: bonds (distance) C4'-P energy: -135.844 bonds (distance) P-C4' energy: -156.564 flat angles C4'-P-C4' energy: -171.454 flat angles P-C4'-P energy: -116.283 tors. eta vs tors. theta energy: -232.925 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2601.175969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.175969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.845587 (E_RNA) where: Base-Base interactions energy: -1813.206 where: short stacking energy: -789.201 Base-Backbone interact. energy: -2.201 local terms energy: -796.438754 where: bonds (distance) C4'-P energy: -142.262 bonds (distance) P-C4' energy: -130.807 flat angles C4'-P-C4' energy: -175.038 flat angles P-C4'-P energy: -113.597 tors. eta vs tors. theta energy: -234.735 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2530.524226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.524226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.982901 (E_RNA) where: Base-Base interactions energy: -1788.348 where: short stacking energy: -759.236 Base-Backbone interact. energy: -1.991 local terms energy: -743.643798 where: bonds (distance) C4'-P energy: -121.258 bonds (distance) P-C4' energy: -142.424 flat angles C4'-P-C4' energy: -149.052 flat angles P-C4'-P energy: -98.505 tors. eta vs tors. theta energy: -232.405 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2429.717263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.717263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.607041 (E_RNA) where: Base-Base interactions energy: -1674.530 where: short stacking energy: -715.765 Base-Backbone interact. energy: -2.005 local terms energy: -757.072748 where: bonds (distance) C4'-P energy: -131.033 bonds (distance) P-C4' energy: -142.180 flat angles C4'-P-C4' energy: -158.630 flat angles P-C4'-P energy: -107.947 tors. eta vs tors. theta energy: -217.282 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2309.352936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.352936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.318324 (E_RNA) where: Base-Base interactions energy: -1633.770 where: short stacking energy: -662.276 Base-Backbone interact. energy: -1.462 local terms energy: -677.085674 where: bonds (distance) C4'-P energy: -128.092 bonds (distance) P-C4' energy: -139.543 flat angles C4'-P-C4' energy: -139.154 flat angles P-C4'-P energy: -98.310 tors. eta vs tors. theta energy: -171.986 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2251.428915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.428915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.185538 (E_RNA) where: Base-Base interactions energy: -1561.133 where: short stacking energy: -635.362 Base-Backbone interact. energy: -0.380 local terms energy: -697.672370 where: bonds (distance) C4'-P energy: -134.650 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -135.056 flat angles P-C4'-P energy: -106.274 tors. eta vs tors. theta energy: -190.484 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2115.480671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.480671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.185127 (E_RNA) where: Base-Base interactions energy: -1476.104 where: short stacking energy: -596.987 Base-Backbone interact. energy: -1.264 local terms energy: -642.816952 where: bonds (distance) C4'-P energy: -126.130 bonds (distance) P-C4' energy: -127.421 flat angles C4'-P-C4' energy: -149.935 flat angles P-C4'-P energy: -74.202 tors. eta vs tors. theta energy: -165.129 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2045.843030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.843030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.177157 (E_RNA) where: Base-Base interactions energy: -1458.756 where: short stacking energy: -577.253 Base-Backbone interact. energy: -1.035 local terms energy: -589.386544 where: bonds (distance) C4'-P energy: -100.497 bonds (distance) P-C4' energy: -128.214 flat angles C4'-P-C4' energy: -118.896 flat angles P-C4'-P energy: -71.942 tors. eta vs tors. theta energy: -169.838 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1965.754358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.754358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.687218 (E_RNA) where: Base-Base interactions energy: -1385.975 where: short stacking energy: -553.176 Base-Backbone interact. energy: 0.497 local terms energy: -585.208598 where: bonds (distance) C4'-P energy: -130.212 bonds (distance) P-C4' energy: -104.049 flat angles C4'-P-C4' energy: -135.663 flat angles P-C4'-P energy: -79.232 tors. eta vs tors. theta energy: -136.053 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2804.513652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.513652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.269229 (E_RNA) where: Base-Base interactions energy: -1953.103 where: short stacking energy: -811.621 Base-Backbone interact. energy: -5.567 local terms energy: -849.599614 where: bonds (distance) C4'-P energy: -145.987 bonds (distance) P-C4' energy: -162.108 flat angles C4'-P-C4' energy: -177.602 flat angles P-C4'-P energy: -122.605 tors. eta vs tors. theta energy: -241.298 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2731.153089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.153089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.166940 (E_RNA) where: Base-Base interactions energy: -1901.683 where: short stacking energy: -818.327 Base-Backbone interact. energy: 1.260 local terms energy: -832.743664 where: bonds (distance) C4'-P energy: -153.167 bonds (distance) P-C4' energy: -130.224 flat angles C4'-P-C4' energy: -177.659 flat angles P-C4'-P energy: -124.375 tors. eta vs tors. theta energy: -247.319 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2580.669995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.669995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.760609 (E_RNA) where: Base-Base interactions energy: -1787.601 where: short stacking energy: -762.930 Base-Backbone interact. energy: -2.181 local terms energy: -800.979146 where: bonds (distance) C4'-P energy: -131.928 bonds (distance) P-C4' energy: -147.949 flat angles C4'-P-C4' energy: -173.020 flat angles P-C4'-P energy: -110.363 tors. eta vs tors. theta energy: -237.719 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: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2525.090135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.090135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.824671 (E_RNA) where: Base-Base interactions energy: -1752.111 where: short stacking energy: -754.957 Base-Backbone interact. energy: -1.521 local terms energy: -777.192545 where: bonds (distance) C4'-P energy: -143.522 bonds (distance) P-C4' energy: -128.878 flat angles C4'-P-C4' energy: -169.296 flat angles P-C4'-P energy: -113.421 tors. eta vs tors. theta energy: -222.075 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2409.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.755346 (E_RNA) where: Base-Base interactions energy: -1665.330 where: short stacking energy: -700.375 Base-Backbone interact. energy: -0.560 local terms energy: -744.865080 where: bonds (distance) C4'-P energy: -137.087 bonds (distance) P-C4' energy: -144.925 flat angles C4'-P-C4' energy: -162.924 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -208.837 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2270.767082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.767082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.418882 (E_RNA) where: Base-Base interactions energy: -1556.180 where: short stacking energy: -635.235 Base-Backbone interact. energy: -3.162 local terms energy: -716.077255 where: bonds (distance) C4'-P energy: -126.752 bonds (distance) P-C4' energy: -139.933 flat angles C4'-P-C4' energy: -156.213 flat angles P-C4'-P energy: -97.226 tors. eta vs tors. theta energy: -195.952 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2235.863605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.863605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.806996 (E_RNA) where: Base-Base interactions energy: -1567.293 where: short stacking energy: -641.363 Base-Backbone interact. energy: -3.313 local terms energy: -669.201043 where: bonds (distance) C4'-P energy: -113.791 bonds (distance) P-C4' energy: -123.302 flat angles C4'-P-C4' energy: -141.857 flat angles P-C4'-P energy: -100.658 tors. eta vs tors. theta energy: -189.593 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2118.293528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.293528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.095740 (E_RNA) where: Base-Base interactions energy: -1483.140 where: short stacking energy: -599.268 Base-Backbone interact. energy: -4.443 local terms energy: -637.512358 where: bonds (distance) C4'-P energy: -120.958 bonds (distance) P-C4' energy: -120.894 flat angles C4'-P-C4' energy: -147.240 flat angles P-C4'-P energy: -88.257 tors. eta vs tors. theta energy: -160.165 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2036.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.890434 (E_RNA) where: Base-Base interactions energy: -1440.867 where: short stacking energy: -596.012 Base-Backbone interact. energy: -4.724 local terms energy: -599.299271 where: bonds (distance) C4'-P energy: -118.081 bonds (distance) P-C4' energy: -128.977 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -74.955 tors. eta vs tors. theta energy: -151.138 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1925.288623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.288623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.895706 (E_RNA) where: Base-Base interactions energy: -1337.277 where: short stacking energy: -528.871 Base-Backbone interact. energy: -0.936 local terms energy: -600.681827 where: bonds (distance) C4'-P energy: -122.144 bonds (distance) P-C4' energy: -132.343 flat angles C4'-P-C4' energy: -116.323 flat angles P-C4'-P energy: -89.878 tors. eta vs tors. theta energy: -139.995 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2785.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.214699 (E_RNA) where: Base-Base interactions energy: -1942.864 where: short stacking energy: -801.497 Base-Backbone interact. energy: -1.910 local terms energy: -843.440908 where: bonds (distance) C4'-P energy: -145.884 bonds (distance) P-C4' energy: -163.393 flat angles C4'-P-C4' energy: -179.197 flat angles P-C4'-P energy: -116.071 tors. eta vs tors. theta energy: -238.896 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2708.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.445078 (E_RNA) where: Base-Base interactions energy: -1882.366 where: short stacking energy: -798.333 Base-Backbone interact. energy: -2.742 local terms energy: -826.337274 where: bonds (distance) C4'-P energy: -139.036 bonds (distance) P-C4' energy: -161.007 flat angles C4'-P-C4' energy: -179.367 flat angles P-C4'-P energy: -104.955 tors. eta vs tors. theta energy: -241.973 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2559.136955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.136955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.178777 (E_RNA) where: Base-Base interactions energy: -1797.064 where: short stacking energy: -756.341 Base-Backbone interact. energy: -2.616 local terms energy: -767.498999 where: bonds (distance) C4'-P energy: -123.594 bonds (distance) P-C4' energy: -133.885 flat angles C4'-P-C4' energy: -168.088 flat angles P-C4'-P energy: -118.331 tors. eta vs tors. theta energy: -223.601 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2515.044215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.044215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.704379 (E_RNA) where: Base-Base interactions energy: -1747.492 where: short stacking energy: -735.727 Base-Backbone interact. energy: -2.921 local terms energy: -769.291479 where: bonds (distance) C4'-P energy: -150.203 bonds (distance) P-C4' energy: -132.152 flat angles C4'-P-C4' energy: -167.235 flat angles P-C4'-P energy: -103.904 tors. eta vs tors. theta energy: -215.799 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2409.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.280680 (E_RNA) where: Base-Base interactions energy: -1650.431 where: short stacking energy: -669.143 Base-Backbone interact. energy: -3.792 local terms energy: -758.057864 where: bonds (distance) C4'-P energy: -129.549 bonds (distance) P-C4' energy: -146.595 flat angles C4'-P-C4' energy: -162.424 flat angles P-C4'-P energy: -105.374 tors. eta vs tors. theta energy: -214.115 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2288.177646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.177646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.202486 (E_RNA) where: Base-Base interactions energy: -1591.429 where: short stacking energy: -677.609 Base-Backbone interact. energy: -2.980 local terms energy: -696.793537 where: bonds (distance) C4'-P energy: -137.842 bonds (distance) P-C4' energy: -117.840 flat angles C4'-P-C4' energy: -150.353 flat angles P-C4'-P energy: -98.376 tors. eta vs tors. theta energy: -192.383 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2217.533568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.533568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.455444 (E_RNA) where: Base-Base interactions energy: -1542.337 where: short stacking energy: -637.006 Base-Backbone interact. energy: 0.454 local terms energy: -678.572676 where: bonds (distance) C4'-P energy: -132.731 bonds (distance) P-C4' energy: -131.683 flat angles C4'-P-C4' energy: -130.889 flat angles P-C4'-P energy: -92.465 tors. eta vs tors. theta energy: -190.804 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2126.146525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.146525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.417298 (E_RNA) where: Base-Base interactions energy: -1536.584 where: short stacking energy: -615.004 Base-Backbone interact. energy: 4.003 local terms energy: -600.836608 where: bonds (distance) C4'-P energy: -97.300 bonds (distance) P-C4' energy: -108.654 flat angles C4'-P-C4' energy: -143.314 flat angles P-C4'-P energy: -87.451 tors. eta vs tors. theta energy: -164.117 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2027.784446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.784446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.948779 (E_RNA) where: Base-Base interactions energy: -1430.172 where: short stacking energy: -569.060 Base-Backbone interact. energy: -3.538 local terms energy: -597.239321 where: bonds (distance) C4'-P energy: -106.850 bonds (distance) P-C4' energy: -115.966 flat angles C4'-P-C4' energy: -137.271 flat angles P-C4'-P energy: -90.594 tors. eta vs tors. theta energy: -146.559 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1993.445201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.445201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.683147 (E_RNA) where: Base-Base interactions energy: -1404.493 where: short stacking energy: -545.766 Base-Backbone interact. energy: 6.805 local terms energy: -600.994791 where: bonds (distance) C4'-P energy: -118.661 bonds (distance) P-C4' energy: -121.305 flat angles C4'-P-C4' energy: -128.519 flat angles P-C4'-P energy: -87.640 tors. eta vs tors. theta energy: -144.870 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2792.657267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.657267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.456434 (E_RNA) where: Base-Base interactions energy: -1968.539 where: short stacking energy: -819.171 Base-Backbone interact. energy: 0.721 local terms energy: -827.638370 where: bonds (distance) C4'-P energy: -139.014 bonds (distance) P-C4' energy: -149.367 flat angles C4'-P-C4' energy: -173.507 flat angles P-C4'-P energy: -128.768 tors. eta vs tors. theta energy: -236.982 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2679.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.307946 (E_RNA) where: Base-Base interactions energy: -1867.183 where: short stacking energy: -798.288 Base-Backbone interact. energy: -0.584 local terms energy: -814.541221 where: bonds (distance) C4'-P energy: -134.046 bonds (distance) P-C4' energy: -155.638 flat angles C4'-P-C4' energy: -164.712 flat angles P-C4'-P energy: -111.006 tors. eta vs tors. theta energy: -249.139 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2614.772638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.772638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.357218 (E_RNA) where: Base-Base interactions energy: -1785.539 where: short stacking energy: -753.591 Base-Backbone interact. energy: -4.467 local terms energy: -827.351269 where: bonds (distance) C4'-P energy: -158.376 bonds (distance) P-C4' energy: -150.537 flat angles C4'-P-C4' energy: -165.649 flat angles P-C4'-P energy: -122.952 tors. eta vs tors. theta energy: -229.837 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2533.746720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.746720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.522218 (E_RNA) where: Base-Base interactions energy: -1731.399 where: short stacking energy: -756.116 Base-Backbone interact. energy: 0.153 local terms energy: -810.276574 where: bonds (distance) C4'-P energy: -145.961 bonds (distance) P-C4' energy: -151.872 flat angles C4'-P-C4' energy: -174.665 flat angles P-C4'-P energy: -109.321 tors. eta vs tors. theta energy: -228.458 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2361.894725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.894725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.019795 (E_RNA) where: Base-Base interactions energy: -1628.864 where: short stacking energy: -699.280 Base-Backbone interact. energy: -3.382 local terms energy: -732.772817 where: bonds (distance) C4'-P energy: -131.392 bonds (distance) P-C4' energy: -149.363 flat angles C4'-P-C4' energy: -160.037 flat angles P-C4'-P energy: -109.651 tors. eta vs tors. theta energy: -182.331 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2280.271348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.271348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.578775 (E_RNA) where: Base-Base interactions energy: -1572.410 where: short stacking energy: -630.189 Base-Backbone interact. energy: -2.410 local terms energy: -707.758982 where: bonds (distance) C4'-P energy: -131.806 bonds (distance) P-C4' energy: -146.574 flat angles C4'-P-C4' energy: -153.549 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -178.034 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2202.027373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.027373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.053788 (E_RNA) where: Base-Base interactions energy: -1545.922 where: short stacking energy: -629.782 Base-Backbone interact. energy: 4.268 local terms energy: -665.399769 where: bonds (distance) C4'-P energy: -128.202 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -144.420 flat angles P-C4'-P energy: -91.551 tors. eta vs tors. theta energy: -177.368 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2127.046994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.046994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.700806 (E_RNA) where: Base-Base interactions energy: -1502.563 where: short stacking energy: -618.541 Base-Backbone interact. energy: -0.564 local terms energy: -629.573929 where: bonds (distance) C4'-P energy: -102.611 bonds (distance) P-C4' energy: -139.334 flat angles C4'-P-C4' energy: -133.240 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -170.443 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2017.469655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.469655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.265584 (E_RNA) where: Base-Base interactions energy: -1424.215 where: short stacking energy: -574.868 Base-Backbone interact. energy: -0.353 local terms energy: -596.697708 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -115.281 flat angles C4'-P-C4' energy: -126.740 flat angles P-C4'-P energy: -89.578 tors. eta vs tors. theta energy: -148.334 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1981.793984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.793984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.398344 (E_RNA) where: Base-Base interactions energy: -1394.222 where: short stacking energy: -568.433 Base-Backbone interact. energy: -1.527 local terms energy: -589.649400 where: bonds (distance) C4'-P energy: -112.033 bonds (distance) P-C4' energy: -106.666 flat angles C4'-P-C4' energy: -126.502 flat angles P-C4'-P energy: -81.729 tors. eta vs tors. theta energy: -162.718 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2795.862225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.862225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.398878 (E_RNA) where: Base-Base interactions energy: -1942.692 where: short stacking energy: -820.702 Base-Backbone interact. energy: -2.071 local terms energy: -852.635773 where: bonds (distance) C4'-P energy: -155.537 bonds (distance) P-C4' energy: -146.947 flat angles C4'-P-C4' energy: -178.350 flat angles P-C4'-P energy: -123.940 tors. eta vs tors. theta energy: -247.861 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2713.009333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.009333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.261782 (E_RNA) where: Base-Base interactions energy: -1902.430 where: short stacking energy: -796.292 Base-Backbone interact. energy: -5.379 local terms energy: -807.452634 where: bonds (distance) C4'-P energy: -141.074 bonds (distance) P-C4' energy: -137.049 flat angles C4'-P-C4' energy: -182.664 flat angles P-C4'-P energy: -106.750 tors. eta vs tors. theta energy: -239.916 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2588.096122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.096122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.033212 (E_RNA) where: Base-Base interactions energy: -1811.143 where: short stacking energy: -758.580 Base-Backbone interact. energy: 0.947 local terms energy: -782.836638 where: bonds (distance) C4'-P energy: -138.188 bonds (distance) P-C4' energy: -147.139 flat angles C4'-P-C4' energy: -163.980 flat angles P-C4'-P energy: -104.280 tors. eta vs tors. theta energy: -229.249 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2523.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.069428 (E_RNA) where: Base-Base interactions energy: -1778.872 where: short stacking energy: -747.297 Base-Backbone interact. energy: -2.170 local terms energy: -749.026890 where: bonds (distance) C4'-P energy: -135.989 bonds (distance) P-C4' energy: -121.491 flat angles C4'-P-C4' energy: -166.901 flat angles P-C4'-P energy: -99.612 tors. eta vs tors. theta energy: -225.034 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2428.033475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.033475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.370970 (E_RNA) where: Base-Base interactions energy: -1689.424 where: short stacking energy: -730.672 Base-Backbone interact. energy: -0.575 local terms energy: -743.372539 where: bonds (distance) C4'-P energy: -126.282 bonds (distance) P-C4' energy: -125.119 flat angles C4'-P-C4' energy: -177.536 flat angles P-C4'-P energy: -104.413 tors. eta vs tors. theta energy: -210.022 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2274.629283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.629283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.230471 (E_RNA) where: Base-Base interactions energy: -1583.158 where: short stacking energy: -647.345 Base-Backbone interact. energy: -2.869 local terms energy: -693.202965 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -130.411 flat angles C4'-P-C4' energy: -161.644 flat angles P-C4'-P energy: -97.458 tors. eta vs tors. theta energy: -182.361 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2265.236490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.236490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.710016 (E_RNA) where: Base-Base interactions energy: -1577.094 where: short stacking energy: -654.055 Base-Backbone interact. energy: 1.078 local terms energy: -693.693844 where: bonds (distance) C4'-P energy: -121.956 bonds (distance) P-C4' energy: -139.111 flat angles C4'-P-C4' energy: -132.046 flat angles P-C4'-P energy: -102.071 tors. eta vs tors. theta energy: -198.509 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2147.200980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.200980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.278477 (E_RNA) where: Base-Base interactions energy: -1496.061 where: short stacking energy: -609.889 Base-Backbone interact. energy: -1.414 local terms energy: -654.804202 where: bonds (distance) C4'-P energy: -122.221 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -75.770 tors. eta vs tors. theta energy: -177.568 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2117.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.254845 (E_RNA) where: Base-Base interactions energy: -1489.953 where: short stacking energy: -636.731 Base-Backbone interact. energy: 1.177 local terms energy: -631.478567 where: bonds (distance) C4'-P energy: -115.324 bonds (distance) P-C4' energy: -131.554 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -152.497 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1950.807028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.807028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.502161 (E_RNA) where: Base-Base interactions energy: -1332.825 where: short stacking energy: -534.212 Base-Backbone interact. energy: 0.205 local terms energy: -621.881842 where: bonds (distance) C4'-P energy: -105.673 bonds (distance) P-C4' energy: -139.219 flat angles C4'-P-C4' energy: -148.780 flat angles P-C4'-P energy: -86.543 tors. eta vs tors. theta energy: -141.667 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2775.452478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.452478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.457437 (E_RNA) where: Base-Base interactions energy: -1933.452 where: short stacking energy: -838.302 Base-Backbone interact. energy: -5.284 local terms energy: -838.722029 where: bonds (distance) C4'-P energy: -138.948 bonds (distance) P-C4' energy: -163.831 flat angles C4'-P-C4' energy: -181.602 flat angles P-C4'-P energy: -106.070 tors. eta vs tors. theta energy: -248.271 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2695.734605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.734605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.866095 (E_RNA) where: Base-Base interactions energy: -1875.584 where: short stacking energy: -793.546 Base-Backbone interact. energy: -3.235 local terms energy: -819.046643 where: bonds (distance) C4'-P energy: -142.748 bonds (distance) P-C4' energy: -148.029 flat angles C4'-P-C4' energy: -171.675 flat angles P-C4'-P energy: -124.056 tors. eta vs tors. theta energy: -232.539 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2627.100845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.100845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.769188 (E_RNA) where: Base-Base interactions energy: -1809.738 where: short stacking energy: -765.716 Base-Backbone interact. energy: -0.681 local terms energy: -820.349929 where: bonds (distance) C4'-P energy: -141.305 bonds (distance) P-C4' energy: -167.023 flat angles C4'-P-C4' energy: -170.076 flat angles P-C4'-P energy: -104.935 tors. eta vs tors. theta energy: -237.011 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2502.247238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.247238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.319789 (E_RNA) where: Base-Base interactions energy: -1746.672 where: short stacking energy: -751.704 Base-Backbone interact. energy: -2.604 local terms energy: -759.043564 where: bonds (distance) C4'-P energy: -135.640 bonds (distance) P-C4' energy: -138.359 flat angles C4'-P-C4' energy: -163.772 flat angles P-C4'-P energy: -101.175 tors. eta vs tors. theta energy: -220.098 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2426.396045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.396045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.098356 (E_RNA) where: Base-Base interactions energy: -1675.311 where: short stacking energy: -709.442 Base-Backbone interact. energy: -2.979 local terms energy: -753.808250 where: bonds (distance) C4'-P energy: -150.260 bonds (distance) P-C4' energy: -140.158 flat angles C4'-P-C4' energy: -149.469 flat angles P-C4'-P energy: -97.493 tors. eta vs tors. theta energy: -216.429 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2329.241045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.241045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.228182 (E_RNA) where: Base-Base interactions energy: -1637.516 where: short stacking energy: -679.762 Base-Backbone interact. energy: -0.738 local terms energy: -695.974494 where: bonds (distance) C4'-P energy: -133.600 bonds (distance) P-C4' energy: -122.264 flat angles C4'-P-C4' energy: -163.071 flat angles P-C4'-P energy: -87.535 tors. eta vs tors. theta energy: -189.504 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2189.004536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.939127 (E_RNA) where: Base-Base interactions energy: -1558.845 where: short stacking energy: -623.245 Base-Backbone interact. energy: -2.024 local terms energy: -638.070215 where: bonds (distance) C4'-P energy: -143.557 bonds (distance) P-C4' energy: -119.542 flat angles C4'-P-C4' energy: -119.460 flat angles P-C4'-P energy: -82.360 tors. eta vs tors. theta energy: -173.152 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2165.474662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.474662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.708923 (E_RNA) where: Base-Base interactions energy: -1529.624 where: short stacking energy: -636.505 Base-Backbone interact. energy: 7.122 local terms energy: -649.207412 where: bonds (distance) C4'-P energy: -108.016 bonds (distance) P-C4' energy: -128.324 flat angles C4'-P-C4' energy: -149.167 flat angles P-C4'-P energy: -77.994 tors. eta vs tors. theta energy: -185.705 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2103.569892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.569892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.081410 (E_RNA) where: Base-Base interactions energy: -1478.460 where: short stacking energy: -597.314 Base-Backbone interact. energy: 0.392 local terms energy: -628.012727 where: bonds (distance) C4'-P energy: -116.852 bonds (distance) P-C4' energy: -135.432 flat angles C4'-P-C4' energy: -135.712 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -156.302 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -2012.717003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.923750 (E_RNA) where: Base-Base interactions energy: -1421.614 where: short stacking energy: -589.674 Base-Backbone interact. energy: 2.956 local terms energy: -598.265848 where: bonds (distance) C4'-P energy: -106.623 bonds (distance) P-C4' energy: -114.770 flat angles C4'-P-C4' energy: -140.960 flat angles P-C4'-P energy: -90.001 tors. eta vs tors. theta energy: -145.912 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2763.968908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.968908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.415246 (E_RNA) where: Base-Base interactions energy: -1938.590 where: short stacking energy: -808.611 Base-Backbone interact. energy: -6.388 local terms energy: -821.437914 where: bonds (distance) C4'-P energy: -152.720 bonds (distance) P-C4' energy: -138.785 flat angles C4'-P-C4' energy: -169.468 flat angles P-C4'-P energy: -129.028 tors. eta vs tors. theta energy: -231.437 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2697.773898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.773898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.417014 (E_RNA) where: Base-Base interactions energy: -1892.071 where: short stacking energy: -769.936 Base-Backbone interact. energy: -5.340 local terms energy: -803.005730 where: bonds (distance) C4'-P energy: -141.871 bonds (distance) P-C4' energy: -151.215 flat angles C4'-P-C4' energy: -172.808 flat angles P-C4'-P energy: -117.617 tors. eta vs tors. theta energy: -219.494 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2601.944599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.944599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.275581 (E_RNA) where: Base-Base interactions energy: -1791.200 where: short stacking energy: -762.034 Base-Backbone interact. energy: -3.698 local terms energy: -811.377985 where: bonds (distance) C4'-P energy: -153.186 bonds (distance) P-C4' energy: -141.770 flat angles C4'-P-C4' energy: -173.982 flat angles P-C4'-P energy: -113.783 tors. eta vs tors. theta energy: -228.657 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2543.169905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.169905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.285569 (E_RNA) where: Base-Base interactions energy: -1770.267 where: short stacking energy: -762.362 Base-Backbone interact. energy: 3.666 local terms energy: -782.684742 where: bonds (distance) C4'-P energy: -137.676 bonds (distance) P-C4' energy: -126.287 flat angles C4'-P-C4' energy: -174.579 flat angles P-C4'-P energy: -112.218 tors. eta vs tors. theta energy: -231.925 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2438.084755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.084755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.503463 (E_RNA) where: Base-Base interactions energy: -1703.871 where: short stacking energy: -722.821 Base-Backbone interact. energy: 1.072 local terms energy: -740.704528 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -139.432 flat angles C4'-P-C4' energy: -148.206 flat angles P-C4'-P energy: -101.574 tors. eta vs tors. theta energy: -214.581 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2217.710879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.710879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.123837 (E_RNA) where: Base-Base interactions energy: -1552.119 where: short stacking energy: -621.203 Base-Backbone interact. energy: -1.856 local terms energy: -671.149130 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -142.827 flat angles C4'-P-C4' energy: -131.156 flat angles P-C4'-P energy: -101.630 tors. eta vs tors. theta energy: -174.843 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2218.553747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.553747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.741855 (E_RNA) where: Base-Base interactions energy: -1557.131 where: short stacking energy: -641.969 Base-Backbone interact. energy: -5.208 local terms energy: -659.402756 where: bonds (distance) C4'-P energy: -105.337 bonds (distance) P-C4' energy: -144.791 flat angles C4'-P-C4' energy: -136.018 flat angles P-C4'-P energy: -87.894 tors. eta vs tors. theta energy: -185.362 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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2203.254995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.254995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.144573 (E_RNA) where: Base-Base interactions energy: -1555.386 where: short stacking energy: -642.667 Base-Backbone interact. energy: -3.915 local terms energy: -651.843112 where: bonds (distance) C4'-P energy: -133.547 bonds (distance) P-C4' energy: -110.331 flat angles C4'-P-C4' energy: -141.533 flat angles P-C4'-P energy: -90.132 tors. eta vs tors. theta energy: -176.300 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2049.403402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.403402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.754040 (E_RNA) where: Base-Base interactions energy: -1418.535 where: short stacking energy: -590.232 Base-Backbone interact. energy: -2.382 local terms energy: -634.836353 where: bonds (distance) C4'-P energy: -122.709 bonds (distance) P-C4' energy: -112.985 flat angles C4'-P-C4' energy: -144.986 flat angles P-C4'-P energy: -96.983 tors. eta vs tors. theta energy: -157.173 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1954.956435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.956435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.071696 (E_RNA) where: Base-Base interactions energy: -1376.109 where: short stacking energy: -553.182 Base-Backbone interact. energy: 1.304 local terms energy: -585.266969 where: bonds (distance) C4'-P energy: -96.609 bonds (distance) P-C4' energy: -110.632 flat angles C4'-P-C4' energy: -138.935 flat angles P-C4'-P energy: -95.558 tors. eta vs tors. theta energy: -143.533 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2764.691935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.691935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.594022 (E_RNA) where: Base-Base interactions energy: -1907.903 where: short stacking energy: -796.987 Base-Backbone interact. energy: -6.295 local terms energy: -852.396115 where: bonds (distance) C4'-P energy: -163.144 bonds (distance) P-C4' energy: -148.557 flat angles C4'-P-C4' energy: -184.675 flat angles P-C4'-P energy: -110.390 tors. eta vs tors. theta energy: -245.630 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2674.799210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.799210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.527963 (E_RNA) where: Base-Base interactions energy: -1856.993 where: short stacking energy: -763.178 Base-Backbone interact. energy: -1.036 local terms energy: -819.498679 where: bonds (distance) C4'-P energy: -144.305 bonds (distance) P-C4' energy: -149.606 flat angles C4'-P-C4' energy: -169.201 flat angles P-C4'-P energy: -122.532 tors. eta vs tors. theta energy: -233.856 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2588.976101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.976101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.025057 (E_RNA) where: Base-Base interactions energy: -1786.782 where: short stacking energy: -776.077 Base-Backbone interact. energy: -0.427 local terms energy: -805.816631 where: bonds (distance) C4'-P energy: -135.643 bonds (distance) P-C4' energy: -134.107 flat angles C4'-P-C4' energy: -176.160 flat angles P-C4'-P energy: -121.743 tors. eta vs tors. theta energy: -238.163 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2505.715929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.715929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.477677 (E_RNA) where: Base-Base interactions energy: -1766.054 where: short stacking energy: -737.857 Base-Backbone interact. energy: -2.275 local terms energy: -740.148564 where: bonds (distance) C4'-P energy: -120.960 bonds (distance) P-C4' energy: -117.167 flat angles C4'-P-C4' energy: -167.086 flat angles P-C4'-P energy: -114.272 tors. eta vs tors. theta energy: -220.664 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2413.632306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.632306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.436782 (E_RNA) where: Base-Base interactions energy: -1681.379 where: short stacking energy: -709.168 Base-Backbone interact. energy: -2.546 local terms energy: -733.511511 where: bonds (distance) C4'-P energy: -124.305 bonds (distance) P-C4' energy: -134.236 flat angles C4'-P-C4' energy: -160.848 flat angles P-C4'-P energy: -89.736 tors. eta vs tors. theta energy: -224.387 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2261.382372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.382372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.905331 (E_RNA) where: Base-Base interactions energy: -1566.412 where: short stacking energy: -640.927 Base-Backbone interact. energy: 3.588 local terms energy: -702.081210 where: bonds (distance) C4'-P energy: -138.078 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -155.172 flat angles P-C4'-P energy: -97.327 tors. eta vs tors. theta energy: -179.277 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2272.694768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.694768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.642157 (E_RNA) where: Base-Base interactions energy: -1606.837 where: short stacking energy: -701.228 Base-Backbone interact. energy: -1.488 local terms energy: -671.317355 where: bonds (distance) C4'-P energy: -116.857 bonds (distance) P-C4' energy: -128.416 flat angles C4'-P-C4' energy: -140.417 flat angles P-C4'-P energy: -87.658 tors. eta vs tors. theta energy: -197.968 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2143.708279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.708279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.214071 (E_RNA) where: Base-Base interactions energy: -1499.568 where: short stacking energy: -618.298 Base-Backbone interact. energy: 0.737 local terms energy: -647.383070 where: bonds (distance) C4'-P energy: -121.144 bonds (distance) P-C4' energy: -117.145 flat angles C4'-P-C4' energy: -153.401 flat angles P-C4'-P energy: -85.667 tors. eta vs tors. theta energy: -170.026 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2003.732537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.732537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.862882 (E_RNA) where: Base-Base interactions energy: -1401.696 where: short stacking energy: -548.783 Base-Backbone interact. energy: -2.960 local terms energy: -608.206831 where: bonds (distance) C4'-P energy: -126.721 bonds (distance) P-C4' energy: -126.168 flat angles C4'-P-C4' energy: -136.534 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -143.355 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1978.648247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.648247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.983878 (E_RNA) where: Base-Base interactions energy: -1375.569 where: short stacking energy: -523.859 Base-Backbone interact. energy: 2.184 local terms energy: -610.598858 where: bonds (distance) C4'-P energy: -113.107 bonds (distance) P-C4' energy: -136.623 flat angles C4'-P-C4' energy: -141.910 flat angles P-C4'-P energy: -67.056 tors. eta vs tors. theta energy: -151.903 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2787.826996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.969765 (E_RNA) where: Base-Base interactions energy: -1942.852 where: short stacking energy: -816.034 Base-Backbone interact. energy: -6.638 local terms energy: -840.479757 where: bonds (distance) C4'-P energy: -157.471 bonds (distance) P-C4' energy: -147.852 flat angles C4'-P-C4' energy: -174.122 flat angles P-C4'-P energy: -118.712 tors. eta vs tors. theta energy: -242.322 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2723.903296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.903296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.650443 (E_RNA) where: Base-Base interactions energy: -1900.147 where: short stacking energy: -792.472 Base-Backbone interact. energy: -4.869 local terms energy: -820.634748 where: bonds (distance) C4'-P energy: -145.033 bonds (distance) P-C4' energy: -157.396 flat angles C4'-P-C4' energy: -171.077 flat angles P-C4'-P energy: -110.432 tors. eta vs tors. theta energy: -236.697 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2586.544535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.544535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.066280 (E_RNA) where: Base-Base interactions energy: -1801.013 where: short stacking energy: -765.252 Base-Backbone interact. energy: -4.054 local terms energy: -787.999092 where: bonds (distance) C4'-P energy: -137.001 bonds (distance) P-C4' energy: -130.741 flat angles C4'-P-C4' energy: -170.125 flat angles P-C4'-P energy: -102.180 tors. eta vs tors. theta energy: -247.951 Dist. restrs. and SS energy: 6.522 (S_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: 327 Temperature: 1.050000 Total energy: -2501.260563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.260563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.246426 (E_RNA) where: Base-Base interactions energy: -1730.746 where: short stacking energy: -720.558 Base-Backbone interact. energy: -4.307 local terms energy: -769.193188 where: bonds (distance) C4'-P energy: -137.345 bonds (distance) P-C4' energy: -149.069 flat angles C4'-P-C4' energy: -156.968 flat angles P-C4'-P energy: -110.171 tors. eta vs tors. theta energy: -215.640 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2451.897004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.897004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.194835 (E_RNA) where: Base-Base interactions energy: -1686.560 where: short stacking energy: -723.839 Base-Backbone interact. energy: -2.695 local terms energy: -771.940127 where: bonds (distance) C4'-P energy: -121.174 bonds (distance) P-C4' energy: -150.199 flat angles C4'-P-C4' energy: -165.482 flat angles P-C4'-P energy: -118.197 tors. eta vs tors. theta energy: -216.888 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2333.661857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.661857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.559934 (E_RNA) where: Base-Base interactions energy: -1618.578 where: short stacking energy: -695.930 Base-Backbone interact. energy: -2.558 local terms energy: -715.423473 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -129.035 flat angles C4'-P-C4' energy: -162.619 flat angles P-C4'-P energy: -91.946 tors. eta vs tors. theta energy: -213.254 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2248.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.544649 (E_RNA) where: Base-Base interactions energy: -1555.847 where: short stacking energy: -626.884 Base-Backbone interact. energy: -1.268 local terms energy: -695.429656 where: bonds (distance) C4'-P energy: -124.903 bonds (distance) P-C4' energy: -144.783 flat angles C4'-P-C4' energy: -151.628 flat angles P-C4'-P energy: -89.021 tors. eta vs tors. theta energy: -185.096 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2100.531178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.783973 (E_RNA) where: Base-Base interactions energy: -1481.144 where: short stacking energy: -606.935 Base-Backbone interact. energy: 1.302 local terms energy: -623.942113 where: bonds (distance) C4'-P energy: -123.569 bonds (distance) P-C4' energy: -118.555 flat angles C4'-P-C4' energy: -140.253 flat angles P-C4'-P energy: -80.716 tors. eta vs tors. theta energy: -160.850 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2026.664129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.664129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.855046 (E_RNA) where: Base-Base interactions energy: -1420.117 where: short stacking energy: -573.254 Base-Backbone interact. energy: 2.973 local terms energy: -621.711353 where: bonds (distance) C4'-P energy: -119.933 bonds (distance) P-C4' energy: -122.678 flat angles C4'-P-C4' energy: -149.279 flat angles P-C4'-P energy: -84.408 tors. eta vs tors. theta energy: -145.412 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1986.537437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.961291 (E_RNA) where: Base-Base interactions energy: -1389.628 where: short stacking energy: -555.229 Base-Backbone interact. energy: 0.272 local terms energy: -601.605198 where: bonds (distance) C4'-P energy: -132.155 bonds (distance) P-C4' energy: -120.237 flat angles C4'-P-C4' energy: -122.160 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -144.992 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2799.180438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.180438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.657546 (E_RNA) where: Base-Base interactions energy: -1943.779 where: short stacking energy: -809.030 Base-Backbone interact. energy: -2.076 local terms energy: -855.802471 where: bonds (distance) C4'-P energy: -155.416 bonds (distance) P-C4' energy: -161.732 flat angles C4'-P-C4' energy: -174.188 flat angles P-C4'-P energy: -117.189 tors. eta vs tors. theta energy: -247.278 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2698.402411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.402411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.139049 (E_RNA) where: Base-Base interactions energy: -1885.466 where: short stacking energy: -785.671 Base-Backbone interact. energy: -1.880 local terms energy: -813.793157 where: bonds (distance) C4'-P energy: -143.873 bonds (distance) P-C4' energy: -153.602 flat angles C4'-P-C4' energy: -164.518 flat angles P-C4'-P energy: -114.739 tors. eta vs tors. theta energy: -237.061 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2600.721296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.721296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.474747 (E_RNA) where: Base-Base interactions energy: -1782.817 where: short stacking energy: -763.215 Base-Backbone interact. energy: 0.891 local terms energy: -823.548866 where: bonds (distance) C4'-P energy: -143.411 bonds (distance) P-C4' energy: -156.625 flat angles C4'-P-C4' energy: -178.025 flat angles P-C4'-P energy: -109.850 tors. eta vs tors. theta energy: -235.638 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2465.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.491971 (E_RNA) where: Base-Base interactions energy: -1730.650 where: short stacking energy: -691.175 Base-Backbone interact. energy: -0.606 local terms energy: -737.235685 where: bonds (distance) C4'-P energy: -122.508 bonds (distance) P-C4' energy: -126.946 flat angles C4'-P-C4' energy: -169.399 flat angles P-C4'-P energy: -106.591 tors. eta vs tors. theta energy: -211.791 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2428.237648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.237648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.668623 (E_RNA) where: Base-Base interactions energy: -1691.529 where: short stacking energy: -720.762 Base-Backbone interact. energy: -0.355 local terms energy: -743.785272 where: bonds (distance) C4'-P energy: -122.480 bonds (distance) P-C4' energy: -130.637 flat angles C4'-P-C4' energy: -158.739 flat angles P-C4'-P energy: -112.551 tors. eta vs tors. theta energy: -219.377 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2312.383428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.383428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.106558 (E_RNA) where: Base-Base interactions energy: -1621.553 where: short stacking energy: -640.336 Base-Backbone interact. energy: -1.446 local terms energy: -692.107898 where: bonds (distance) C4'-P energy: -137.529 bonds (distance) P-C4' energy: -129.087 flat angles C4'-P-C4' energy: -154.930 flat angles P-C4'-P energy: -82.829 tors. eta vs tors. theta energy: -187.734 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2252.849563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.849563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.504756 (E_RNA) where: Base-Base interactions energy: -1559.734 where: short stacking energy: -633.777 Base-Backbone interact. energy: -1.674 local terms energy: -694.096703 where: bonds (distance) C4'-P energy: -126.742 bonds (distance) P-C4' energy: -145.126 flat angles C4'-P-C4' energy: -146.494 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -197.126 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2125.636083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.636083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.173063 (E_RNA) where: Base-Base interactions energy: -1469.279 where: short stacking energy: -595.686 Base-Backbone interact. energy: -3.124 local terms energy: -659.769693 where: bonds (distance) C4'-P energy: -126.280 bonds (distance) P-C4' energy: -134.738 flat angles C4'-P-C4' energy: -157.255 flat angles P-C4'-P energy: -75.165 tors. eta vs tors. theta energy: -166.332 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2034.316612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.316612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.532658 (E_RNA) where: Base-Base interactions energy: -1394.424 where: short stacking energy: -557.636 Base-Backbone interact. energy: -1.941 local terms energy: -646.168546 where: bonds (distance) C4'-P energy: -135.695 bonds (distance) P-C4' energy: -120.709 flat angles C4'-P-C4' energy: -137.762 flat angles P-C4'-P energy: -92.831 tors. eta vs tors. theta energy: -159.172 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1914.072392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.072392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.065320 (E_RNA) where: Base-Base interactions energy: -1341.609 where: short stacking energy: -529.181 Base-Backbone interact. energy: 4.439 local terms energy: -589.895541 where: bonds (distance) C4'-P energy: -105.594 bonds (distance) P-C4' energy: -132.332 flat angles C4'-P-C4' energy: -152.379 flat angles P-C4'-P energy: -76.413 tors. eta vs tors. theta energy: -123.177 Dist. restrs. and SS energy: 12.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2800.569565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.569565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.749898 (E_RNA) where: Base-Base interactions energy: -1950.338 where: short stacking energy: -831.059 Base-Backbone interact. energy: -1.172 local terms energy: -851.240179 where: bonds (distance) C4'-P energy: -157.424 bonds (distance) P-C4' energy: -149.648 flat angles C4'-P-C4' energy: -178.713 flat angles P-C4'-P energy: -113.272 tors. eta vs tors. theta energy: -252.183 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2723.284993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.284993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.703407 (E_RNA) where: Base-Base interactions energy: -1920.670 where: short stacking energy: -797.318 Base-Backbone interact. energy: -1.865 local terms energy: -803.168935 where: bonds (distance) C4'-P energy: -149.608 bonds (distance) P-C4' energy: -130.909 flat angles C4'-P-C4' energy: -172.220 flat angles P-C4'-P energy: -120.488 tors. eta vs tors. theta energy: -229.944 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2619.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.790542 (E_RNA) where: Base-Base interactions energy: -1822.715 where: short stacking energy: -786.516 Base-Backbone interact. energy: -6.670 local terms energy: -796.406199 where: bonds (distance) C4'-P energy: -135.805 bonds (distance) P-C4' energy: -137.173 flat angles C4'-P-C4' energy: -172.947 flat angles P-C4'-P energy: -110.257 tors. eta vs tors. theta energy: -240.223 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2527.901877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.901877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.164455 (E_RNA) where: Base-Base interactions energy: -1753.388 where: short stacking energy: -740.473 Base-Backbone interact. energy: -6.557 local terms energy: -771.218868 where: bonds (distance) C4'-P energy: -137.436 bonds (distance) P-C4' energy: -144.060 flat angles C4'-P-C4' energy: -164.068 flat angles P-C4'-P energy: -103.599 tors. eta vs tors. theta energy: -222.056 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2395.993087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.993087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.079724 (E_RNA) where: Base-Base interactions energy: -1643.438 where: short stacking energy: -700.219 Base-Backbone interact. energy: 2.629 local terms energy: -760.270435 where: bonds (distance) C4'-P energy: -130.850 bonds (distance) P-C4' energy: -146.551 flat angles C4'-P-C4' energy: -166.277 flat angles P-C4'-P energy: -105.619 tors. eta vs tors. theta energy: -210.974 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2297.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.623029 (E_RNA) where: Base-Base interactions energy: -1609.026 where: short stacking energy: -668.862 Base-Backbone interact. energy: -1.307 local terms energy: -691.289149 where: bonds (distance) C4'-P energy: -124.979 bonds (distance) P-C4' energy: -132.090 flat angles C4'-P-C4' energy: -148.883 flat angles P-C4'-P energy: -97.130 tors. eta vs tors. theta energy: -188.206 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2178.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.635420 (E_RNA) where: Base-Base interactions energy: -1505.768 where: short stacking energy: -624.109 Base-Backbone interact. energy: -2.537 local terms energy: -675.330695 where: bonds (distance) C4'-P energy: -119.682 bonds (distance) P-C4' energy: -123.495 flat angles C4'-P-C4' energy: -140.163 flat angles P-C4'-P energy: -108.581 tors. eta vs tors. theta energy: -183.409 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2119.830524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.830524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.868707 (E_RNA) where: Base-Base interactions energy: -1497.499 where: short stacking energy: -592.350 Base-Backbone interact. energy: -3.299 local terms energy: -621.070591 where: bonds (distance) C4'-P energy: -118.854 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -131.728 flat angles P-C4'-P energy: -93.460 tors. eta vs tors. theta energy: -151.727 Dist. restrs. and SS energy: 2.038 (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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2028.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.747064 (E_RNA) where: Base-Base interactions energy: -1428.618 where: short stacking energy: -558.177 Base-Backbone interact. energy: 1.489 local terms energy: -604.618200 where: bonds (distance) C4'-P energy: -107.115 bonds (distance) P-C4' energy: -124.183 flat angles C4'-P-C4' energy: -134.161 flat angles P-C4'-P energy: -80.108 tors. eta vs tors. theta energy: -159.051 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1925.204103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.204103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.488704 (E_RNA) where: Base-Base interactions energy: -1381.626 where: short stacking energy: -554.321 Base-Backbone interact. energy: -2.791 local terms energy: -548.071294 where: bonds (distance) C4'-P energy: -90.787 bonds (distance) P-C4' energy: -115.826 flat angles C4'-P-C4' energy: -114.731 flat angles P-C4'-P energy: -80.081 tors. eta vs tors. theta energy: -146.647 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2783.320272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.320272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.504453 (E_RNA) where: Base-Base interactions energy: -1941.925 where: short stacking energy: -809.548 Base-Backbone interact. energy: -6.133 local terms energy: -837.446646 where: bonds (distance) C4'-P energy: -143.159 bonds (distance) P-C4' energy: -154.849 flat angles C4'-P-C4' energy: -174.997 flat angles P-C4'-P energy: -117.352 tors. eta vs tors. theta energy: -247.089 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2712.427128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.427128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.055532 (E_RNA) where: Base-Base interactions energy: -1872.044 where: short stacking energy: -816.475 Base-Backbone interact. energy: -6.332 local terms energy: -838.679115 where: bonds (distance) C4'-P energy: -148.997 bonds (distance) P-C4' energy: -172.506 flat angles C4'-P-C4' energy: -175.679 flat angles P-C4'-P energy: -93.864 tors. eta vs tors. theta energy: -247.633 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2606.282925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.873220 (E_RNA) where: Base-Base interactions energy: -1842.111 where: short stacking energy: -782.564 Base-Backbone interact. energy: -4.613 local terms energy: -762.149023 where: bonds (distance) C4'-P energy: -129.185 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -158.257 flat angles P-C4'-P energy: -116.024 tors. eta vs tors. theta energy: -219.599 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2525.328614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.328614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.946114 (E_RNA) where: Base-Base interactions energy: -1744.344 where: short stacking energy: -761.337 Base-Backbone interact. energy: -2.091 local terms energy: -788.511554 where: bonds (distance) C4'-P energy: -147.180 bonds (distance) P-C4' energy: -144.511 flat angles C4'-P-C4' energy: -158.464 flat angles P-C4'-P energy: -111.966 tors. eta vs tors. theta energy: -226.391 Dist. restrs. and SS energy: 9.618 (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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2374.938154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.938154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.971631 (E_RNA) where: Base-Base interactions energy: -1672.406 where: short stacking energy: -733.308 Base-Backbone interact. energy: -3.468 local terms energy: -703.097324 where: bonds (distance) C4'-P energy: -108.889 bonds (distance) P-C4' energy: -129.144 flat angles C4'-P-C4' energy: -166.610 flat angles P-C4'-P energy: -88.410 tors. eta vs tors. theta energy: -210.044 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2303.354927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.354927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.410037 (E_RNA) where: Base-Base interactions energy: -1621.826 where: short stacking energy: -670.156 Base-Backbone interact. energy: 0.058 local terms energy: -683.641858 where: bonds (distance) C4'-P energy: -130.600 bonds (distance) P-C4' energy: -110.413 flat angles C4'-P-C4' energy: -155.079 flat angles P-C4'-P energy: -112.718 tors. eta vs tors. theta energy: -174.832 Dist. restrs. and SS energy: 2.055 (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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2217.412990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.412990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.737277 (E_RNA) where: Base-Base interactions energy: -1536.538 where: short stacking energy: -643.504 Base-Backbone interact. energy: 0.099 local terms energy: -684.297726 where: bonds (distance) C4'-P energy: -121.203 bonds (distance) P-C4' energy: -125.643 flat angles C4'-P-C4' energy: -146.394 flat angles P-C4'-P energy: -101.147 tors. eta vs tors. theta energy: -189.911 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2121.794663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.794663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.700842 (E_RNA) where: Base-Base interactions energy: -1485.304 where: short stacking energy: -611.612 Base-Backbone interact. energy: -4.748 local terms energy: -636.648943 where: bonds (distance) C4'-P energy: -128.408 bonds (distance) P-C4' energy: -124.060 flat angles C4'-P-C4' energy: -136.637 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -156.963 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2060.117555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.117555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.271445 (E_RNA) where: Base-Base interactions energy: -1436.994 where: short stacking energy: -595.967 Base-Backbone interact. energy: 0.894 local terms energy: -628.172210 where: bonds (distance) C4'-P energy: -112.495 bonds (distance) P-C4' energy: -127.368 flat angles C4'-P-C4' energy: -131.606 flat angles P-C4'-P energy: -90.869 tors. eta vs tors. theta energy: -165.834 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1926.094925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.094925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.913353 (E_RNA) where: Base-Base interactions energy: -1374.254 where: short stacking energy: -521.108 Base-Backbone interact. energy: -2.576 local terms energy: -552.083283 where: bonds (distance) C4'-P energy: -95.475 bonds (distance) P-C4' energy: -107.649 flat angles C4'-P-C4' energy: -135.013 flat angles P-C4'-P energy: -74.088 tors. eta vs tors. theta energy: -139.858 Dist. restrs. and SS energy: 2.818 (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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2801.864418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.864418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.832774 (E_RNA) where: Base-Base interactions energy: -1973.944 where: short stacking energy: -817.268 Base-Backbone interact. energy: -4.567 local terms energy: -828.321821 where: bonds (distance) C4'-P energy: -137.196 bonds (distance) P-C4' energy: -159.009 flat angles C4'-P-C4' energy: -174.904 flat angles P-C4'-P energy: -117.228 tors. eta vs tors. theta energy: -239.985 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2746.321935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.321935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.492597 (E_RNA) where: Base-Base interactions energy: -1920.780 where: short stacking energy: -801.993 Base-Backbone interact. energy: -3.990 local terms energy: -823.722502 where: bonds (distance) C4'-P energy: -143.823 bonds (distance) P-C4' energy: -132.813 flat angles C4'-P-C4' energy: -183.062 flat angles P-C4'-P energy: -118.165 tors. eta vs tors. theta energy: -245.861 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2624.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.245358 (E_RNA) where: Base-Base interactions energy: -1823.655 where: short stacking energy: -788.448 Base-Backbone interact. energy: -3.089 local terms energy: -801.501982 where: bonds (distance) C4'-P energy: -135.813 bonds (distance) P-C4' energy: -149.064 flat angles C4'-P-C4' energy: -159.570 flat angles P-C4'-P energy: -122.419 tors. eta vs tors. theta energy: -234.636 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2538.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.529558 (E_RNA) where: Base-Base interactions energy: -1767.575 where: short stacking energy: -769.375 Base-Backbone interact. energy: -3.981 local terms energy: -774.972996 where: bonds (distance) C4'-P energy: -154.272 bonds (distance) P-C4' energy: -129.624 flat angles C4'-P-C4' energy: -157.463 flat angles P-C4'-P energy: -116.106 tors. eta vs tors. theta energy: -217.508 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2383.969966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.969966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.465278 (E_RNA) where: Base-Base interactions energy: -1639.443 where: short stacking energy: -696.706 Base-Backbone interact. energy: -2.587 local terms energy: -745.436000 where: bonds (distance) C4'-P energy: -122.767 bonds (distance) P-C4' energy: -149.140 flat angles C4'-P-C4' energy: -158.308 flat angles P-C4'-P energy: -113.444 tors. eta vs tors. theta energy: -201.777 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2347.178962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.809552 (E_RNA) where: Base-Base interactions energy: -1611.772 where: short stacking energy: -667.566 Base-Backbone interact. energy: -0.739 local terms energy: -737.298748 where: bonds (distance) C4'-P energy: -131.997 bonds (distance) P-C4' energy: -149.056 flat angles C4'-P-C4' energy: -161.269 flat angles P-C4'-P energy: -83.948 tors. eta vs tors. theta energy: -211.029 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2150.973550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.694091 (E_RNA) where: Base-Base interactions energy: -1507.150 where: short stacking energy: -599.409 Base-Backbone interact. energy: -2.364 local terms energy: -645.179842 where: bonds (distance) C4'-P energy: -124.144 bonds (distance) P-C4' energy: -123.099 flat angles C4'-P-C4' energy: -142.206 flat angles P-C4'-P energy: -87.008 tors. eta vs tors. theta energy: -168.722 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2107.235629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.235629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.989278 (E_RNA) where: Base-Base interactions energy: -1487.668 where: short stacking energy: -591.255 Base-Backbone interact. energy: -1.115 local terms energy: -621.205331 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -108.185 flat angles C4'-P-C4' energy: -130.320 flat angles P-C4'-P energy: -88.465 tors. eta vs tors. theta energy: -177.015 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2014.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.093275 (E_RNA) where: Base-Base interactions energy: -1399.611 where: short stacking energy: -538.500 Base-Backbone interact. energy: 1.963 local terms energy: -622.445170 where: bonds (distance) C4'-P energy: -99.190 bonds (distance) P-C4' energy: -134.313 flat angles C4'-P-C4' energy: -146.129 flat angles P-C4'-P energy: -76.799 tors. eta vs tors. theta energy: -166.014 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1909.053496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.053496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.578601 (E_RNA) where: Base-Base interactions energy: -1341.406 where: short stacking energy: -540.445 Base-Backbone interact. energy: -1.348 local terms energy: -580.824586 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -104.106 flat angles C4'-P-C4' energy: -140.473 flat angles P-C4'-P energy: -90.868 tors. eta vs tors. theta energy: -138.802 Dist. restrs. and SS energy: 14.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2777.597267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.597267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.256095 (E_RNA) where: Base-Base interactions energy: -1930.309 where: short stacking energy: -795.312 Base-Backbone interact. energy: -3.953 local terms energy: -844.993500 where: bonds (distance) C4'-P energy: -145.024 bonds (distance) P-C4' energy: -159.218 flat angles C4'-P-C4' energy: -188.819 flat angles P-C4'-P energy: -118.646 tors. eta vs tors. theta energy: -233.287 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2685.168936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.005235 (E_RNA) where: Base-Base interactions energy: -1870.475 where: short stacking energy: -793.309 Base-Backbone interact. energy: -3.383 local terms energy: -814.147657 where: bonds (distance) C4'-P energy: -139.583 bonds (distance) P-C4' energy: -159.420 flat angles C4'-P-C4' energy: -164.745 flat angles P-C4'-P energy: -116.972 tors. eta vs tors. theta energy: -233.427 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2598.102628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.102628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.861817 (E_RNA) where: Base-Base interactions energy: -1801.088 where: short stacking energy: -768.146 Base-Backbone interact. energy: -4.534 local terms energy: -794.239754 where: bonds (distance) C4'-P energy: -123.254 bonds (distance) P-C4' energy: -135.572 flat angles C4'-P-C4' energy: -183.249 flat angles P-C4'-P energy: -117.423 tors. eta vs tors. theta energy: -234.741 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2507.739571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.739571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.840071 (E_RNA) where: Base-Base interactions energy: -1767.610 where: short stacking energy: -770.101 Base-Backbone interact. energy: -2.299 local terms energy: -746.931203 where: bonds (distance) C4'-P energy: -141.027 bonds (distance) P-C4' energy: -128.343 flat angles C4'-P-C4' energy: -154.492 flat angles P-C4'-P energy: -99.442 tors. eta vs tors. theta energy: -223.628 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2451.060507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.060507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.067059 (E_RNA) where: Base-Base interactions energy: -1695.723 where: short stacking energy: -738.022 Base-Backbone interact. energy: 3.972 local terms energy: -763.315872 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -142.287 flat angles C4'-P-C4' energy: -167.152 flat angles P-C4'-P energy: -100.263 tors. eta vs tors. theta energy: -235.958 Dist. restrs. and SS energy: 4.007 (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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2329.545971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.545971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.134211 (E_RNA) where: Base-Base interactions energy: -1619.143 where: short stacking energy: -683.069 Base-Backbone interact. energy: -3.843 local terms energy: -708.148412 where: bonds (distance) C4'-P energy: -132.212 bonds (distance) P-C4' energy: -132.444 flat angles C4'-P-C4' energy: -147.424 flat angles P-C4'-P energy: -92.837 tors. eta vs tors. theta energy: -203.232 Dist. restrs. and SS energy: 1.588 (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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2242.702813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.702813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.230844 (E_RNA) where: Base-Base interactions energy: -1564.050 where: short stacking energy: -664.810 Base-Backbone interact. energy: 2.617 local terms energy: -683.797561 where: bonds (distance) C4'-P energy: -119.260 bonds (distance) P-C4' energy: -128.309 flat angles C4'-P-C4' energy: -156.201 flat angles P-C4'-P energy: -99.209 tors. eta vs tors. theta energy: -180.818 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2082.526404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.761243 (E_RNA) where: Base-Base interactions energy: -1483.868 where: short stacking energy: -597.487 Base-Backbone interact. energy: -1.542 local terms energy: -603.351188 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -138.317 flat angles P-C4'-P energy: -75.735 tors. eta vs tors. theta energy: -164.338 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2088.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.688857 (E_RNA) where: Base-Base interactions energy: -1459.573 where: short stacking energy: -566.519 Base-Backbone interact. energy: -3.666 local terms energy: -632.449250 where: bonds (distance) C4'-P energy: -135.785 bonds (distance) P-C4' energy: -123.098 flat angles C4'-P-C4' energy: -134.826 flat angles P-C4'-P energy: -88.568 tors. eta vs tors. theta energy: -150.172 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1917.376902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.376902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.285363 (E_RNA) where: Base-Base interactions energy: -1354.388 where: short stacking energy: -557.274 Base-Backbone interact. energy: 5.145 local terms energy: -575.041553 where: bonds (distance) C4'-P energy: -107.050 bonds (distance) P-C4' energy: -122.999 flat angles C4'-P-C4' energy: -117.975 flat angles P-C4'-P energy: -67.915 tors. eta vs tors. theta energy: -159.103 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2775.356732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.356732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.545344 (E_RNA) where: Base-Base interactions energy: -1934.406 where: short stacking energy: -818.749 Base-Backbone interact. energy: -1.807 local terms energy: -841.333268 where: bonds (distance) C4'-P energy: -146.923 bonds (distance) P-C4' energy: -158.441 flat angles C4'-P-C4' energy: -187.721 flat angles P-C4'-P energy: -114.126 tors. eta vs tors. theta energy: -234.122 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2657.173579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.173579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.934297 (E_RNA) where: Base-Base interactions energy: -1838.080 where: short stacking energy: -776.090 Base-Backbone interact. energy: -3.220 local terms energy: -818.633936 where: bonds (distance) C4'-P energy: -152.200 bonds (distance) P-C4' energy: -141.796 flat angles C4'-P-C4' energy: -166.077 flat angles P-C4'-P energy: -121.216 tors. eta vs tors. theta energy: -237.346 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2626.226067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.226067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.472108 (E_RNA) where: Base-Base interactions energy: -1838.796 where: short stacking energy: -778.713 Base-Backbone interact. energy: -0.288 local terms energy: -788.388394 where: bonds (distance) C4'-P energy: -142.486 bonds (distance) P-C4' energy: -129.883 flat angles C4'-P-C4' energy: -177.866 flat angles P-C4'-P energy: -116.078 tors. eta vs tors. theta energy: -222.075 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2548.177446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.177446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.861800 (E_RNA) where: Base-Base interactions energy: -1787.921 where: short stacking energy: -758.785 Base-Backbone interact. energy: 2.001 local terms energy: -767.941747 where: bonds (distance) C4'-P energy: -134.761 bonds (distance) P-C4' energy: -151.099 flat angles C4'-P-C4' energy: -163.584 flat angles P-C4'-P energy: -105.968 tors. eta vs tors. theta energy: -212.530 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2447.869140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.869140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.752484 (E_RNA) where: Base-Base interactions energy: -1699.985 where: short stacking energy: -724.650 Base-Backbone interact. energy: -2.050 local terms energy: -749.717618 where: bonds (distance) C4'-P energy: -137.463 bonds (distance) P-C4' energy: -137.319 flat angles C4'-P-C4' energy: -159.101 flat angles P-C4'-P energy: -100.120 tors. eta vs tors. theta energy: -215.716 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2303.924351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.924351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.325464 (E_RNA) where: Base-Base interactions energy: -1618.585 where: short stacking energy: -649.336 Base-Backbone interact. energy: -3.295 local terms energy: -687.445454 where: bonds (distance) C4'-P energy: -128.729 bonds (distance) P-C4' energy: -132.466 flat angles C4'-P-C4' energy: -147.964 flat angles P-C4'-P energy: -97.468 tors. eta vs tors. theta energy: -180.818 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2159.868754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.868754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.205172 (E_RNA) where: Base-Base interactions energy: -1516.480 where: short stacking energy: -619.025 Base-Backbone interact. energy: 6.218 local terms energy: -652.943123 where: bonds (distance) C4'-P energy: -122.918 bonds (distance) P-C4' energy: -127.357 flat angles C4'-P-C4' energy: -142.452 flat angles P-C4'-P energy: -82.535 tors. eta vs tors. theta energy: -177.681 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2130.306096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.306096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.036416 (E_RNA) where: Base-Base interactions energy: -1483.025 where: short stacking energy: -584.819 Base-Backbone interact. energy: 0.412 local terms energy: -651.423919 where: bonds (distance) C4'-P energy: -130.694 bonds (distance) P-C4' energy: -129.258 flat angles C4'-P-C4' energy: -150.875 flat angles P-C4'-P energy: -74.812 tors. eta vs tors. theta energy: -165.785 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2071.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.963677 (E_RNA) where: Base-Base interactions energy: -1461.400 where: short stacking energy: -591.607 Base-Backbone interact. energy: 2.468 local terms energy: -616.031857 where: bonds (distance) C4'-P energy: -122.821 bonds (distance) P-C4' energy: -119.327 flat angles C4'-P-C4' energy: -129.961 flat angles P-C4'-P energy: -77.476 tors. eta vs tors. theta energy: -166.447 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1916.667275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.667275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.350573 (E_RNA) where: Base-Base interactions energy: -1385.719 where: short stacking energy: -497.230 Base-Backbone interact. energy: -0.117 local terms energy: -539.515007 where: bonds (distance) C4'-P energy: -91.624 bonds (distance) P-C4' energy: -113.800 flat angles C4'-P-C4' energy: -134.362 flat angles P-C4'-P energy: -80.443 tors. eta vs tors. theta energy: -119.286 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2771.112123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.112123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.889264 (E_RNA) where: Base-Base interactions energy: -1934.032 where: short stacking energy: -832.690 Base-Backbone interact. energy: 0.523 local terms energy: -838.380710 where: bonds (distance) C4'-P energy: -151.652 bonds (distance) P-C4' energy: -153.358 flat angles C4'-P-C4' energy: -174.631 flat angles P-C4'-P energy: -122.868 tors. eta vs tors. theta energy: -235.871 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2650.903371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.903371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.230665 (E_RNA) where: Base-Base interactions energy: -1830.147 where: short stacking energy: -763.475 Base-Backbone interact. energy: -3.150 local terms energy: -819.933780 where: bonds (distance) C4'-P energy: -153.381 bonds (distance) P-C4' energy: -145.059 flat angles C4'-P-C4' energy: -174.141 flat angles P-C4'-P energy: -120.735 tors. eta vs tors. theta energy: -226.618 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2653.790900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.790900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.933724 (E_RNA) where: Base-Base interactions energy: -1851.339 where: short stacking energy: -765.630 Base-Backbone interact. energy: -5.936 local terms energy: -799.658965 where: bonds (distance) C4'-P energy: -132.194 bonds (distance) P-C4' energy: -146.704 flat angles C4'-P-C4' energy: -168.005 flat angles P-C4'-P energy: -114.227 tors. eta vs tors. theta energy: -238.528 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2558.256657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.256657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.740238 (E_RNA) where: Base-Base interactions energy: -1770.590 where: short stacking energy: -756.684 Base-Backbone interact. energy: -4.141 local terms energy: -789.008746 where: bonds (distance) C4'-P energy: -136.181 bonds (distance) P-C4' energy: -148.782 flat angles C4'-P-C4' energy: -176.627 flat angles P-C4'-P energy: -105.060 tors. eta vs tors. theta energy: -222.360 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2439.713485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.713485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.630260 (E_RNA) where: Base-Base interactions energy: -1708.188 where: short stacking energy: -721.068 Base-Backbone interact. energy: -4.003 local terms energy: -730.439355 where: bonds (distance) C4'-P energy: -119.406 bonds (distance) P-C4' energy: -128.569 flat angles C4'-P-C4' energy: -162.900 flat angles P-C4'-P energy: -109.327 tors. eta vs tors. theta energy: -210.236 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2329.124396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.642703 (E_RNA) where: Base-Base interactions energy: -1647.496 where: short stacking energy: -662.809 Base-Backbone interact. energy: -0.922 local terms energy: -686.223830 where: bonds (distance) C4'-P energy: -119.665 bonds (distance) P-C4' energy: -131.137 flat angles C4'-P-C4' energy: -135.452 flat angles P-C4'-P energy: -100.682 tors. eta vs tors. theta energy: -199.287 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2212.957787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.957787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.589082 (E_RNA) where: Base-Base interactions energy: -1557.147 where: short stacking energy: -619.238 Base-Backbone interact. energy: -3.547 local terms energy: -656.895658 where: bonds (distance) C4'-P energy: -112.811 bonds (distance) P-C4' energy: -141.023 flat angles C4'-P-C4' energy: -148.754 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -163.385 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2156.992941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.992941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.951046 (E_RNA) where: Base-Base interactions energy: -1522.163 where: short stacking energy: -627.433 Base-Backbone interact. energy: -2.040 local terms energy: -635.748232 where: bonds (distance) C4'-P energy: -118.224 bonds (distance) P-C4' energy: -129.601 flat angles C4'-P-C4' energy: -129.145 flat angles P-C4'-P energy: -83.858 tors. eta vs tors. theta energy: -174.920 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2090.902932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.902932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.536093 (E_RNA) where: Base-Base interactions energy: -1484.297 where: short stacking energy: -594.271 Base-Backbone interact. energy: -1.292 local terms energy: -609.946628 where: bonds (distance) C4'-P energy: -119.082 bonds (distance) P-C4' energy: -130.482 flat angles C4'-P-C4' energy: -122.655 flat angles P-C4'-P energy: -86.353 tors. eta vs tors. theta energy: -151.375 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1934.985879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.985879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.483468 (E_RNA) where: Base-Base interactions energy: -1355.008 where: short stacking energy: -541.052 Base-Backbone interact. energy: 2.296 local terms energy: -593.771104 where: bonds (distance) C4'-P energy: -115.664 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -125.622 flat angles P-C4'-P energy: -82.241 tors. eta vs tors. theta energy: -145.853 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2762.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.561354 (E_RNA) where: Base-Base interactions energy: -1932.513 where: short stacking energy: -796.013 Base-Backbone interact. energy: -7.386 local terms energy: -823.662453 where: bonds (distance) C4'-P energy: -159.619 bonds (distance) P-C4' energy: -135.790 flat angles C4'-P-C4' energy: -170.356 flat angles P-C4'-P energy: -125.637 tors. eta vs tors. theta energy: -232.261 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2719.690759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.690759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.508305 (E_RNA) where: Base-Base interactions energy: -1902.120 where: short stacking energy: -797.007 Base-Backbone interact. energy: -3.112 local terms energy: -817.276203 where: bonds (distance) C4'-P energy: -141.750 bonds (distance) P-C4' energy: -151.194 flat angles C4'-P-C4' energy: -178.998 flat angles P-C4'-P energy: -116.150 tors. eta vs tors. theta energy: -229.184 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2629.144457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.144457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.351522 (E_RNA) where: Base-Base interactions energy: -1820.738 where: short stacking energy: -783.125 Base-Backbone interact. energy: 0.354 local terms energy: -811.967796 where: bonds (distance) C4'-P energy: -138.479 bonds (distance) P-C4' energy: -161.879 flat angles C4'-P-C4' energy: -175.763 flat angles P-C4'-P energy: -113.096 tors. eta vs tors. theta energy: -222.751 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2532.211388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.211388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.487389 (E_RNA) where: Base-Base interactions energy: -1793.656 where: short stacking energy: -749.157 Base-Backbone interact. energy: -2.017 local terms energy: -742.814573 where: bonds (distance) C4'-P energy: -147.379 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -161.470 flat angles P-C4'-P energy: -96.213 tors. eta vs tors. theta energy: -221.272 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2422.235672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.649016 (E_RNA) where: Base-Base interactions energy: -1681.774 where: short stacking energy: -710.549 Base-Backbone interact. energy: -3.687 local terms energy: -738.187575 where: bonds (distance) C4'-P energy: -130.442 bonds (distance) P-C4' energy: -139.287 flat angles C4'-P-C4' energy: -161.298 flat angles P-C4'-P energy: -94.509 tors. eta vs tors. theta energy: -212.651 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2346.927890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.927890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.024455 (E_RNA) where: Base-Base interactions energy: -1639.499 where: short stacking energy: -666.253 Base-Backbone interact. energy: 0.381 local terms energy: -715.906585 where: bonds (distance) C4'-P energy: -142.012 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -145.753 flat angles P-C4'-P energy: -86.811 tors. eta vs tors. theta energy: -196.952 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2230.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.414322 (E_RNA) where: Base-Base interactions energy: -1574.614 where: short stacking energy: -623.114 Base-Backbone interact. energy: -1.433 local terms energy: -658.366879 where: bonds (distance) C4'-P energy: -122.555 bonds (distance) P-C4' energy: -123.299 flat angles C4'-P-C4' energy: -160.141 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -174.258 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2123.871621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.871621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.975323 (E_RNA) where: Base-Base interactions energy: -1485.874 where: short stacking energy: -587.087 Base-Backbone interact. energy: -0.344 local terms energy: -640.756421 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -123.463 flat angles C4'-P-C4' energy: -130.596 flat angles P-C4'-P energy: -89.159 tors. eta vs tors. theta energy: -176.342 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2051.299411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.299411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.850290 (E_RNA) where: Base-Base interactions energy: -1404.077 where: short stacking energy: -579.961 Base-Backbone interact. energy: -2.906 local terms energy: -652.868111 where: bonds (distance) C4'-P energy: -131.833 bonds (distance) P-C4' energy: -125.128 flat angles C4'-P-C4' energy: -152.058 flat angles P-C4'-P energy: -85.460 tors. eta vs tors. theta energy: -158.389 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1980.764689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.764689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.834628 (E_RNA) where: Base-Base interactions energy: -1401.147 where: short stacking energy: -578.313 Base-Backbone interact. energy: -2.590 local terms energy: -587.097188 where: bonds (distance) C4'-P energy: -103.314 bonds (distance) P-C4' energy: -106.487 flat angles C4'-P-C4' energy: -124.066 flat angles P-C4'-P energy: -85.728 tors. eta vs tors. theta energy: -167.502 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2759.990930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.484062 (E_RNA) where: Base-Base interactions energy: -1949.185 where: short stacking energy: -827.891 Base-Backbone interact. energy: -2.117 local terms energy: -810.181751 where: bonds (distance) C4'-P energy: -140.014 bonds (distance) P-C4' energy: -150.807 flat angles C4'-P-C4' energy: -175.038 flat angles P-C4'-P energy: -109.771 tors. eta vs tors. theta energy: -234.551 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2698.806822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.806822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.287262 (E_RNA) where: Base-Base interactions energy: -1886.599 where: short stacking energy: -789.979 Base-Backbone interact. energy: -2.793 local terms energy: -814.894991 where: bonds (distance) C4'-P energy: -148.507 bonds (distance) P-C4' energy: -148.907 flat angles C4'-P-C4' energy: -179.963 flat angles P-C4'-P energy: -105.908 tors. eta vs tors. theta energy: -231.611 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: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2578.688477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.688477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.555127 (E_RNA) where: Base-Base interactions energy: -1765.332 where: short stacking energy: -733.430 Base-Backbone interact. energy: -3.441 local terms energy: -812.781868 where: bonds (distance) C4'-P energy: -144.183 bonds (distance) P-C4' energy: -147.365 flat angles C4'-P-C4' energy: -178.285 flat angles P-C4'-P energy: -116.066 tors. eta vs tors. theta energy: -226.882 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2566.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.948748 (E_RNA) where: Base-Base interactions energy: -1819.248 where: short stacking energy: -778.454 Base-Backbone interact. energy: -1.204 local terms energy: -755.497233 where: bonds (distance) C4'-P energy: -135.373 bonds (distance) P-C4' energy: -124.068 flat angles C4'-P-C4' energy: -164.310 flat angles P-C4'-P energy: -106.303 tors. eta vs tors. theta energy: -225.443 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2415.858221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.858221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.293118 (E_RNA) where: Base-Base interactions energy: -1718.797 where: short stacking energy: -741.652 Base-Backbone interact. energy: -0.317 local terms energy: -700.179295 where: bonds (distance) C4'-P energy: -131.598 bonds (distance) P-C4' energy: -116.572 flat angles C4'-P-C4' energy: -154.808 flat angles P-C4'-P energy: -90.003 tors. eta vs tors. theta energy: -207.197 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2358.114665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.114665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.910305 (E_RNA) where: Base-Base interactions energy: -1612.049 where: short stacking energy: -670.596 Base-Backbone interact. energy: -1.714 local terms energy: -748.147094 where: bonds (distance) C4'-P energy: -135.989 bonds (distance) P-C4' energy: -136.157 flat angles C4'-P-C4' energy: -165.085 flat angles P-C4'-P energy: -106.933 tors. eta vs tors. theta energy: -203.984 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2210.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.851619 (E_RNA) where: Base-Base interactions energy: -1542.483 where: short stacking energy: -628.384 Base-Backbone interact. energy: -2.830 local terms energy: -669.538624 where: bonds (distance) C4'-P energy: -133.319 bonds (distance) P-C4' energy: -136.871 flat angles C4'-P-C4' energy: -139.764 flat angles P-C4'-P energy: -93.345 tors. eta vs tors. theta energy: -166.240 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2130.384849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.384849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.849372 (E_RNA) where: Base-Base interactions energy: -1496.704 where: short stacking energy: -614.588 Base-Backbone interact. energy: -2.924 local terms energy: -639.221551 where: bonds (distance) C4'-P energy: -123.634 bonds (distance) P-C4' energy: -109.819 flat angles C4'-P-C4' energy: -140.540 flat angles P-C4'-P energy: -89.979 tors. eta vs tors. theta energy: -175.250 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2015.468233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.468233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.019133 (E_RNA) where: Base-Base interactions energy: -1411.468 where: short stacking energy: -561.253 Base-Backbone interact. energy: -0.844 local terms energy: -611.706919 where: bonds (distance) C4'-P energy: -121.073 bonds (distance) P-C4' energy: -127.247 flat angles C4'-P-C4' energy: -127.137 flat angles P-C4'-P energy: -77.080 tors. eta vs tors. theta energy: -159.169 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -2006.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.799367 (E_RNA) where: Base-Base interactions energy: -1416.770 where: short stacking energy: -564.954 Base-Backbone interact. energy: 0.893 local terms energy: -592.922286 where: bonds (distance) C4'-P energy: -92.602 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -142.163 flat angles P-C4'-P energy: -87.851 tors. eta vs tors. theta energy: -145.644 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2762.136307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.136307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.009425 (E_RNA) where: Base-Base interactions energy: -1941.475 where: short stacking energy: -801.772 Base-Backbone interact. energy: -1.110 local terms energy: -821.424225 where: bonds (distance) C4'-P energy: -147.111 bonds (distance) P-C4' energy: -146.091 flat angles C4'-P-C4' energy: -177.248 flat angles P-C4'-P energy: -119.866 tors. eta vs tors. theta energy: -231.109 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2744.399038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.399038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.576762 (E_RNA) where: Base-Base interactions energy: -1902.886 where: short stacking energy: -814.695 Base-Backbone interact. energy: -5.847 local terms energy: -840.844113 where: bonds (distance) C4'-P energy: -154.913 bonds (distance) P-C4' energy: -160.861 flat angles C4'-P-C4' energy: -180.924 flat angles P-C4'-P energy: -101.864 tors. eta vs tors. theta energy: -242.282 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2597.769881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.769881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.443302 (E_RNA) where: Base-Base interactions energy: -1816.501 where: short stacking energy: -767.559 Base-Backbone interact. energy: -3.336 local terms energy: -781.605853 where: bonds (distance) C4'-P energy: -136.159 bonds (distance) P-C4' energy: -149.051 flat angles C4'-P-C4' energy: -155.733 flat angles P-C4'-P energy: -119.027 tors. eta vs tors. theta energy: -221.636 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2544.011892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.596614 (E_RNA) where: Base-Base interactions energy: -1767.171 where: short stacking energy: -737.038 Base-Backbone interact. energy: 1.277 local terms energy: -784.702979 where: bonds (distance) C4'-P energy: -142.662 bonds (distance) P-C4' energy: -141.369 flat angles C4'-P-C4' energy: -162.853 flat angles P-C4'-P energy: -114.919 tors. eta vs tors. theta energy: -222.900 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2475.459589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.459589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.051860 (E_RNA) where: Base-Base interactions energy: -1731.653 where: short stacking energy: -737.150 Base-Backbone interact. energy: 1.689 local terms energy: -750.087758 where: bonds (distance) C4'-P energy: -129.044 bonds (distance) P-C4' energy: -154.620 flat angles C4'-P-C4' energy: -155.964 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -222.165 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2336.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.574498 (E_RNA) where: Base-Base interactions energy: -1619.956 where: short stacking energy: -686.562 Base-Backbone interact. energy: -3.177 local terms energy: -718.441485 where: bonds (distance) C4'-P energy: -134.380 bonds (distance) P-C4' energy: -116.196 flat angles C4'-P-C4' energy: -157.670 flat angles P-C4'-P energy: -104.221 tors. eta vs tors. theta energy: -205.974 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2184.330903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.330903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.734482 (E_RNA) where: Base-Base interactions energy: -1514.736 where: short stacking energy: -644.629 Base-Backbone interact. energy: -2.619 local terms energy: -673.379213 where: bonds (distance) C4'-P energy: -117.105 bonds (distance) P-C4' energy: -127.804 flat angles C4'-P-C4' energy: -140.232 flat angles P-C4'-P energy: -108.457 tors. eta vs tors. theta energy: -179.782 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2108.778746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.778746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.180241 (E_RNA) where: Base-Base interactions energy: -1456.621 where: short stacking energy: -596.911 Base-Backbone interact. energy: -0.108 local terms energy: -656.450589 where: bonds (distance) C4'-P energy: -103.666 bonds (distance) P-C4' energy: -142.345 flat angles C4'-P-C4' energy: -144.242 flat angles P-C4'-P energy: -85.684 tors. eta vs tors. theta energy: -180.513 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1983.228010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.228010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.704902 (E_RNA) where: Base-Base interactions energy: -1404.411 where: short stacking energy: -552.683 Base-Backbone interact. energy: 0.578 local terms energy: -583.871743 where: bonds (distance) C4'-P energy: -106.671 bonds (distance) P-C4' energy: -126.647 flat angles C4'-P-C4' energy: -132.420 flat angles P-C4'-P energy: -79.251 tors. eta vs tors. theta energy: -138.882 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: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1983.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.611990 (E_RNA) where: Base-Base interactions energy: -1365.636 where: short stacking energy: -547.229 Base-Backbone interact. energy: -3.598 local terms energy: -624.378091 where: bonds (distance) C4'-P energy: -126.090 bonds (distance) P-C4' energy: -112.857 flat angles C4'-P-C4' energy: -139.481 flat angles P-C4'-P energy: -91.950 tors. eta vs tors. theta energy: -154.000 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2778.475104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.475104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.019404 (E_RNA) where: Base-Base interactions energy: -1924.664 where: short stacking energy: -812.682 Base-Backbone interact. energy: -1.082 local terms energy: -857.273524 where: bonds (distance) C4'-P energy: -165.076 bonds (distance) P-C4' energy: -145.784 flat angles C4'-P-C4' energy: -176.195 flat angles P-C4'-P energy: -118.975 tors. eta vs tors. theta energy: -251.245 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2699.921582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.921582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.295939 (E_RNA) where: Base-Base interactions energy: -1888.169 where: short stacking energy: -791.255 Base-Backbone interact. energy: -2.649 local terms energy: -811.478506 where: bonds (distance) C4'-P energy: -146.663 bonds (distance) P-C4' energy: -144.683 flat angles C4'-P-C4' energy: -178.038 flat angles P-C4'-P energy: -116.871 tors. eta vs tors. theta energy: -225.224 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2558.951067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.951067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.168843 (E_RNA) where: Base-Base interactions energy: -1743.137 where: short stacking energy: -753.194 Base-Backbone interact. energy: -2.050 local terms energy: -817.981836 where: bonds (distance) C4'-P energy: -155.778 bonds (distance) P-C4' energy: -157.923 flat angles C4'-P-C4' energy: -165.015 flat angles P-C4'-P energy: -110.792 tors. eta vs tors. theta energy: -228.473 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2582.010686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.010686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.908383 (E_RNA) where: Base-Base interactions energy: -1821.034 where: short stacking energy: -770.315 Base-Backbone interact. energy: -5.453 local terms energy: -761.421986 where: bonds (distance) C4'-P energy: -124.967 bonds (distance) P-C4' energy: -146.724 flat angles C4'-P-C4' energy: -143.669 flat angles P-C4'-P energy: -118.673 tors. eta vs tors. theta energy: -227.389 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2410.363198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.363198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.244074 (E_RNA) where: Base-Base interactions energy: -1666.377 where: short stacking energy: -715.990 Base-Backbone interact. energy: -0.630 local terms energy: -747.236573 where: bonds (distance) C4'-P energy: -128.703 bonds (distance) P-C4' energy: -138.365 flat angles C4'-P-C4' energy: -153.841 flat angles P-C4'-P energy: -113.328 tors. eta vs tors. theta energy: -212.999 Dist. restrs. and SS energy: 3.881 (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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2378.095328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.095328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.226823 (E_RNA) where: Base-Base interactions energy: -1664.604 where: short stacking energy: -685.763 Base-Backbone interact. energy: -2.674 local terms energy: -714.949160 where: bonds (distance) C4'-P energy: -122.047 bonds (distance) P-C4' energy: -147.822 flat angles C4'-P-C4' energy: -145.489 flat angles P-C4'-P energy: -95.472 tors. eta vs tors. theta energy: -204.119 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2170.114267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.114267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.013767 (E_RNA) where: Base-Base interactions energy: -1516.724 where: short stacking energy: -618.209 Base-Backbone interact. energy: -3.196 local terms energy: -655.093779 where: bonds (distance) C4'-P energy: -127.741 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -148.842 flat angles P-C4'-P energy: -93.301 tors. eta vs tors. theta energy: -166.393 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2061.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.974438 (E_RNA) where: Base-Base interactions energy: -1419.675 where: short stacking energy: -590.032 Base-Backbone interact. energy: 0.023 local terms energy: -651.322099 where: bonds (distance) C4'-P energy: -138.193 bonds (distance) P-C4' energy: -111.704 flat angles C4'-P-C4' energy: -139.040 flat angles P-C4'-P energy: -92.964 tors. eta vs tors. theta energy: -169.422 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2099.536014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.536014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.060667 (E_RNA) where: Base-Base interactions energy: -1471.775 where: short stacking energy: -609.173 Base-Backbone interact. energy: -2.706 local terms energy: -630.579803 where: bonds (distance) C4'-P energy: -114.428 bonds (distance) P-C4' energy: -121.888 flat angles C4'-P-C4' energy: -144.390 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -168.869 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1896.046468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.046468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.204682 (E_RNA) where: Base-Base interactions energy: -1320.944 where: short stacking energy: -539.778 Base-Backbone interact. energy: -0.653 local terms energy: -580.606917 where: bonds (distance) C4'-P energy: -128.477 bonds (distance) P-C4' energy: -125.823 flat angles C4'-P-C4' energy: -112.400 flat angles P-C4'-P energy: -81.116 tors. eta vs tors. theta energy: -132.791 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2802.499560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.499560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.413597 (E_RNA) where: Base-Base interactions energy: -1962.222 where: short stacking energy: -825.972 Base-Backbone interact. energy: -1.298 local terms energy: -842.894303 where: bonds (distance) C4'-P energy: -142.083 bonds (distance) P-C4' energy: -157.963 flat angles C4'-P-C4' energy: -172.880 flat angles P-C4'-P energy: -122.229 tors. eta vs tors. theta energy: -247.740 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2673.766672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.766672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.217819 (E_RNA) where: Base-Base interactions energy: -1869.378 where: short stacking energy: -790.333 Base-Backbone interact. energy: -1.015 local terms energy: -805.825299 where: bonds (distance) C4'-P energy: -145.172 bonds (distance) P-C4' energy: -156.428 flat angles C4'-P-C4' energy: -172.112 flat angles P-C4'-P energy: -113.116 tors. eta vs tors. theta energy: -218.997 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2562.687362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.687362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.312637 (E_RNA) where: Base-Base interactions energy: -1772.646 where: short stacking energy: -751.692 Base-Backbone interact. energy: -2.311 local terms energy: -789.355478 where: bonds (distance) C4'-P energy: -146.724 bonds (distance) P-C4' energy: -150.749 flat angles C4'-P-C4' energy: -162.941 flat angles P-C4'-P energy: -104.941 tors. eta vs tors. theta energy: -224.000 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2571.537474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.537474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.722086 (E_RNA) where: Base-Base interactions energy: -1789.449 where: short stacking energy: -745.849 Base-Backbone interact. energy: -1.118 local terms energy: -788.155086 where: bonds (distance) C4'-P energy: -130.080 bonds (distance) P-C4' energy: -148.189 flat angles C4'-P-C4' energy: -170.553 flat angles P-C4'-P energy: -105.378 tors. eta vs tors. theta energy: -233.954 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2406.239913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.239913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.569812 (E_RNA) where: Base-Base interactions energy: -1672.861 where: short stacking energy: -727.954 Base-Backbone interact. energy: -0.591 local terms energy: -735.117851 where: bonds (distance) C4'-P energy: -124.040 bonds (distance) P-C4' energy: -132.010 flat angles C4'-P-C4' energy: -158.690 flat angles P-C4'-P energy: -107.715 tors. eta vs tors. theta energy: -212.662 Dist. restrs. and SS energy: 2.330 (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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2361.755069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.755069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.966174 (E_RNA) where: Base-Base interactions energy: -1636.925 where: short stacking energy: -688.247 Base-Backbone interact. energy: -2.560 local terms energy: -728.481169 where: bonds (distance) C4'-P energy: -141.877 bonds (distance) P-C4' energy: -124.758 flat angles C4'-P-C4' energy: -150.986 flat angles P-C4'-P energy: -100.625 tors. eta vs tors. theta energy: -210.235 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2176.889150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.889150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.608215 (E_RNA) where: Base-Base interactions energy: -1535.800 where: short stacking energy: -637.793 Base-Backbone interact. energy: -1.456 local terms energy: -643.352266 where: bonds (distance) C4'-P energy: -115.965 bonds (distance) P-C4' energy: -125.086 flat angles C4'-P-C4' energy: -138.580 flat angles P-C4'-P energy: -90.073 tors. eta vs tors. theta energy: -173.648 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2150.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.751610 (E_RNA) where: Base-Base interactions energy: -1504.925 where: short stacking energy: -627.035 Base-Backbone interact. energy: 3.090 local terms energy: -652.916562 where: bonds (distance) C4'-P energy: -113.785 bonds (distance) P-C4' energy: -126.680 flat angles C4'-P-C4' energy: -141.767 flat angles P-C4'-P energy: -80.509 tors. eta vs tors. theta energy: -190.175 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2064.173577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.173577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.957260 (E_RNA) where: Base-Base interactions energy: -1434.345 where: short stacking energy: -592.057 Base-Backbone interact. energy: 2.714 local terms energy: -638.325763 where: bonds (distance) C4'-P energy: -112.120 bonds (distance) P-C4' energy: -124.830 flat angles C4'-P-C4' energy: -137.162 flat angles P-C4'-P energy: -87.705 tors. eta vs tors. theta energy: -176.510 Dist. restrs. and SS energy: 5.784 (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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1937.263517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.263517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.048146 (E_RNA) where: Base-Base interactions energy: -1369.622 where: short stacking energy: -534.874 Base-Backbone interact. energy: -2.511 local terms energy: -569.914603 where: bonds (distance) C4'-P energy: -80.290 bonds (distance) P-C4' energy: -109.744 flat angles C4'-P-C4' energy: -143.434 flat angles P-C4'-P energy: -89.529 tors. eta vs tors. theta energy: -146.917 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2771.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.479227 (E_RNA) where: Base-Base interactions energy: -1917.323 where: short stacking energy: -832.923 Base-Backbone interact. energy: -1.912 local terms energy: -855.243975 where: bonds (distance) C4'-P energy: -154.102 bonds (distance) P-C4' energy: -159.832 flat angles C4'-P-C4' energy: -173.417 flat angles P-C4'-P energy: -124.174 tors. eta vs tors. theta energy: -243.719 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2710.097555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.097555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.435082 (E_RNA) where: Base-Base interactions energy: -1870.861 where: short stacking energy: -797.859 Base-Backbone interact. energy: -3.224 local terms energy: -840.350121 where: bonds (distance) C4'-P energy: -147.369 bonds (distance) P-C4' energy: -162.951 flat angles C4'-P-C4' energy: -164.529 flat angles P-C4'-P energy: -121.000 tors. eta vs tors. theta energy: -244.501 Dist. restrs. and SS energy: 4.338 (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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2599.053784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.053784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.034665 (E_RNA) where: Base-Base interactions energy: -1805.507 where: short stacking energy: -757.251 Base-Backbone interact. energy: -3.122 local terms energy: -794.405511 where: bonds (distance) C4'-P energy: -143.898 bonds (distance) P-C4' energy: -144.805 flat angles C4'-P-C4' energy: -164.340 flat angles P-C4'-P energy: -109.462 tors. eta vs tors. theta energy: -231.900 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2540.747558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.747558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.051012 (E_RNA) where: Base-Base interactions energy: -1792.414 where: short stacking energy: -727.708 Base-Backbone interact. energy: 0.928 local terms energy: -755.565051 where: bonds (distance) C4'-P energy: -129.818 bonds (distance) P-C4' energy: -136.314 flat angles C4'-P-C4' energy: -162.830 flat angles P-C4'-P energy: -98.405 tors. eta vs tors. theta energy: -228.199 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2381.773727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.773727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.792686 (E_RNA) where: Base-Base interactions energy: -1631.391 where: short stacking energy: -651.412 Base-Backbone interact. energy: -2.499 local terms energy: -751.903040 where: bonds (distance) C4'-P energy: -140.724 bonds (distance) P-C4' energy: -143.360 flat angles C4'-P-C4' energy: -169.878 flat angles P-C4'-P energy: -101.762 tors. eta vs tors. theta energy: -196.180 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2350.293105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.293105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.384979 (E_RNA) where: Base-Base interactions energy: -1663.451 where: short stacking energy: -700.423 Base-Backbone interact. energy: 2.552 local terms energy: -692.486547 where: bonds (distance) C4'-P energy: -131.905 bonds (distance) P-C4' energy: -126.761 flat angles C4'-P-C4' energy: -145.562 flat angles P-C4'-P energy: -97.220 tors. eta vs tors. theta energy: -191.039 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2176.047479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.047479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.252590 (E_RNA) where: Base-Base interactions energy: -1495.082 where: short stacking energy: -586.344 Base-Backbone interact. energy: -4.878 local terms energy: -680.292925 where: bonds (distance) C4'-P energy: -119.394 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -154.128 flat angles P-C4'-P energy: -95.595 tors. eta vs tors. theta energy: -172.041 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2109.396007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.396007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.165054 (E_RNA) where: Base-Base interactions energy: -1504.461 where: short stacking energy: -602.070 Base-Backbone interact. energy: 4.540 local terms energy: -613.243916 where: bonds (distance) C4'-P energy: -89.286 bonds (distance) P-C4' energy: -121.008 flat angles C4'-P-C4' energy: -136.406 flat angles P-C4'-P energy: -95.059 tors. eta vs tors. theta energy: -171.486 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2032.042436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.042436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.545307 (E_RNA) where: Base-Base interactions energy: -1432.218 where: short stacking energy: -584.934 Base-Backbone interact. energy: -3.356 local terms energy: -601.971000 where: bonds (distance) C4'-P energy: -121.083 bonds (distance) P-C4' energy: -116.141 flat angles C4'-P-C4' energy: -139.768 flat angles P-C4'-P energy: -79.388 tors. eta vs tors. theta energy: -145.592 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1974.446294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.446294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.393618 (E_RNA) where: Base-Base interactions energy: -1374.622 where: short stacking energy: -557.653 Base-Backbone interact. energy: -0.377 local terms energy: -604.395134 where: bonds (distance) C4'-P energy: -134.570 bonds (distance) P-C4' energy: -116.570 flat angles C4'-P-C4' energy: -122.502 flat angles P-C4'-P energy: -85.393 tors. eta vs tors. theta energy: -145.361 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2795.111575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.111575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.054056 (E_RNA) where: Base-Base interactions energy: -1920.897 where: short stacking energy: -810.740 Base-Backbone interact. energy: -5.758 local terms energy: -872.399217 where: bonds (distance) C4'-P energy: -158.907 bonds (distance) P-C4' energy: -172.486 flat angles C4'-P-C4' energy: -171.085 flat angles P-C4'-P energy: -124.835 tors. eta vs tors. theta energy: -245.086 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2664.037688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.037688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.822907 (E_RNA) where: Base-Base interactions energy: -1824.894 where: short stacking energy: -784.423 Base-Backbone interact. energy: -2.549 local terms energy: -839.379453 where: bonds (distance) C4'-P energy: -144.036 bonds (distance) P-C4' energy: -158.238 flat angles C4'-P-C4' energy: -181.211 flat angles P-C4'-P energy: -124.320 tors. eta vs tors. theta energy: -231.575 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2634.304669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.304669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.821287 (E_RNA) where: Base-Base interactions energy: -1805.367 where: short stacking energy: -761.935 Base-Backbone interact. energy: -0.848 local terms energy: -830.605463 where: bonds (distance) C4'-P energy: -145.562 bonds (distance) P-C4' energy: -155.674 flat angles C4'-P-C4' energy: -176.576 flat angles P-C4'-P energy: -111.533 tors. eta vs tors. theta energy: -241.259 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2563.112313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.112313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.819498 (E_RNA) where: Base-Base interactions energy: -1805.685 where: short stacking energy: -737.190 Base-Backbone interact. energy: -3.402 local terms energy: -760.732331 where: bonds (distance) C4'-P energy: -157.349 bonds (distance) P-C4' energy: -135.466 flat angles C4'-P-C4' energy: -147.344 flat angles P-C4'-P energy: -103.922 tors. eta vs tors. theta energy: -216.651 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2371.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.848438 (E_RNA) where: Base-Base interactions energy: -1622.015 where: short stacking energy: -682.192 Base-Backbone interact. energy: -0.311 local terms energy: -752.522332 where: bonds (distance) C4'-P energy: -141.623 bonds (distance) P-C4' energy: -131.109 flat angles C4'-P-C4' energy: -162.723 flat angles P-C4'-P energy: -104.668 tors. eta vs tors. theta energy: -212.400 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2351.273350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.273350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.567678 (E_RNA) where: Base-Base interactions energy: -1652.504 where: short stacking energy: -685.824 Base-Backbone interact. energy: -2.992 local terms energy: -699.071741 where: bonds (distance) C4'-P energy: -129.626 bonds (distance) P-C4' energy: -123.038 flat angles C4'-P-C4' energy: -161.461 flat angles P-C4'-P energy: -88.740 tors. eta vs tors. theta energy: -196.206 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2235.608204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.608204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.913568 (E_RNA) where: Base-Base interactions energy: -1560.072 where: short stacking energy: -623.354 Base-Backbone interact. energy: -3.688 local terms energy: -677.154057 where: bonds (distance) C4'-P energy: -121.287 bonds (distance) P-C4' energy: -118.455 flat angles C4'-P-C4' energy: -147.532 flat angles P-C4'-P energy: -106.166 tors. eta vs tors. theta energy: -183.713 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2126.092633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.092633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.413899 (E_RNA) where: Base-Base interactions energy: -1506.272 where: short stacking energy: -593.096 Base-Backbone interact. energy: -3.030 local terms energy: -622.111837 where: bonds (distance) C4'-P energy: -113.930 bonds (distance) P-C4' energy: -125.991 flat angles C4'-P-C4' energy: -145.452 flat angles P-C4'-P energy: -80.579 tors. eta vs tors. theta energy: -156.161 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2024.283964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.283964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.834324 (E_RNA) where: Base-Base interactions energy: -1404.901 where: short stacking energy: -581.505 Base-Backbone interact. energy: -1.696 local terms energy: -625.236916 where: bonds (distance) C4'-P energy: -130.480 bonds (distance) P-C4' energy: -124.190 flat angles C4'-P-C4' energy: -130.563 flat angles P-C4'-P energy: -86.388 tors. eta vs tors. theta energy: -153.616 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1968.796558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.796558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.536686 (E_RNA) where: Base-Base interactions energy: -1362.460 where: short stacking energy: -559.217 Base-Backbone interact. energy: -2.938 local terms energy: -607.138724 where: bonds (distance) C4'-P energy: -100.487 bonds (distance) P-C4' energy: -136.130 flat angles C4'-P-C4' energy: -138.147 flat angles P-C4'-P energy: -78.061 tors. eta vs tors. theta energy: -154.313 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2790.753063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.753063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.909945 (E_RNA) where: Base-Base interactions energy: -1916.397 where: short stacking energy: -812.088 Base-Backbone interact. energy: -4.678 local terms energy: -871.834179 where: bonds (distance) C4'-P energy: -153.381 bonds (distance) P-C4' energy: -162.686 flat angles C4'-P-C4' energy: -179.520 flat angles P-C4'-P energy: -124.519 tors. eta vs tors. theta energy: -251.729 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2677.690611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.690611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.693893 (E_RNA) where: Base-Base interactions energy: -1855.792 where: short stacking energy: -773.042 Base-Backbone interact. energy: -3.264 local terms energy: -821.638122 where: bonds (distance) C4'-P energy: -146.891 bonds (distance) P-C4' energy: -157.849 flat angles C4'-P-C4' energy: -184.316 flat angles P-C4'-P energy: -108.373 tors. eta vs tors. theta energy: -224.209 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2635.054107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.054107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.272529 (E_RNA) where: Base-Base interactions energy: -1826.563 where: short stacking energy: -751.552 Base-Backbone interact. energy: -4.038 local terms energy: -810.672146 where: bonds (distance) C4'-P energy: -159.621 bonds (distance) P-C4' energy: -160.430 flat angles C4'-P-C4' energy: -164.552 flat angles P-C4'-P energy: -101.202 tors. eta vs tors. theta energy: -224.867 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2556.397446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.397446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.946446 (E_RNA) where: Base-Base interactions energy: -1781.504 where: short stacking energy: -763.745 Base-Backbone interact. energy: -5.923 local terms energy: -773.518867 where: bonds (distance) C4'-P energy: -125.512 bonds (distance) P-C4' energy: -136.117 flat angles C4'-P-C4' energy: -172.510 flat angles P-C4'-P energy: -107.628 tors. eta vs tors. theta energy: -231.752 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2396.356008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.356008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.971268 (E_RNA) where: Base-Base interactions energy: -1637.468 where: short stacking energy: -671.515 Base-Backbone interact. energy: 6.191 local terms energy: -767.694159 where: bonds (distance) C4'-P energy: -137.710 bonds (distance) P-C4' energy: -151.269 flat angles C4'-P-C4' energy: -163.679 flat angles P-C4'-P energy: -97.529 tors. eta vs tors. theta energy: -217.507 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2349.489103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.489103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.132478 (E_RNA) where: Base-Base interactions energy: -1622.358 where: short stacking energy: -681.435 Base-Backbone interact. energy: -3.815 local terms energy: -726.959255 where: bonds (distance) C4'-P energy: -100.219 bonds (distance) P-C4' energy: -130.984 flat angles C4'-P-C4' energy: -172.123 flat angles P-C4'-P energy: -121.745 tors. eta vs tors. theta energy: -201.888 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2188.352942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.352942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.464370 (E_RNA) where: Base-Base interactions energy: -1541.758 where: short stacking energy: -640.442 Base-Backbone interact. energy: -2.686 local terms energy: -648.020394 where: bonds (distance) C4'-P energy: -110.590 bonds (distance) P-C4' energy: -128.369 flat angles C4'-P-C4' energy: -141.575 flat angles P-C4'-P energy: -92.555 tors. eta vs tors. theta energy: -174.932 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2103.142752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.142752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.567544 (E_RNA) where: Base-Base interactions energy: -1451.848 where: short stacking energy: -590.816 Base-Backbone interact. energy: -0.321 local terms energy: -653.398259 where: bonds (distance) C4'-P energy: -123.089 bonds (distance) P-C4' energy: -124.971 flat angles C4'-P-C4' energy: -137.219 flat angles P-C4'-P energy: -101.801 tors. eta vs tors. theta energy: -166.319 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2037.091224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.091224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.870183 (E_RNA) where: Base-Base interactions energy: -1442.278 where: short stacking energy: -564.917 Base-Backbone interact. energy: -0.291 local terms energy: -597.300571 where: bonds (distance) C4'-P energy: -105.596 bonds (distance) P-C4' energy: -104.877 flat angles C4'-P-C4' energy: -149.133 flat angles P-C4'-P energy: -86.091 tors. eta vs tors. theta energy: -151.603 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1950.802910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.802910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.030340 (E_RNA) where: Base-Base interactions energy: -1385.030 where: short stacking energy: -555.673 Base-Backbone interact. energy: -3.817 local terms energy: -568.182629 where: bonds (distance) C4'-P energy: -117.976 bonds (distance) P-C4' energy: -119.713 flat angles C4'-P-C4' energy: -131.554 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -124.697 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2787.964527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.964527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.876081 (E_RNA) where: Base-Base interactions energy: -1934.895 where: short stacking energy: -795.237 Base-Backbone interact. energy: -7.362 local terms energy: -849.618561 where: bonds (distance) C4'-P energy: -154.876 bonds (distance) P-C4' energy: -158.021 flat angles C4'-P-C4' energy: -178.058 flat angles P-C4'-P energy: -110.892 tors. eta vs tors. theta energy: -247.772 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: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2683.787238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.787238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.693922 (E_RNA) where: Base-Base interactions energy: -1856.783 where: short stacking energy: -778.561 Base-Backbone interact. energy: -6.116 local terms energy: -823.794494 where: bonds (distance) C4'-P energy: -144.825 bonds (distance) P-C4' energy: -157.216 flat angles C4'-P-C4' energy: -171.120 flat angles P-C4'-P energy: -120.420 tors. eta vs tors. theta energy: -230.213 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2636.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.988098 (E_RNA) where: Base-Base interactions energy: -1839.667 where: short stacking energy: -773.868 Base-Backbone interact. energy: -3.361 local terms energy: -801.959689 where: bonds (distance) C4'-P energy: -151.208 bonds (distance) P-C4' energy: -147.494 flat angles C4'-P-C4' energy: -167.830 flat angles P-C4'-P energy: -93.844 tors. eta vs tors. theta energy: -241.583 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2531.297395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.297395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.647106 (E_RNA) where: Base-Base interactions energy: -1766.756 where: short stacking energy: -759.405 Base-Backbone interact. energy: -2.047 local terms energy: -766.844490 where: bonds (distance) C4'-P energy: -120.233 bonds (distance) P-C4' energy: -146.656 flat angles C4'-P-C4' energy: -171.047 flat angles P-C4'-P energy: -109.765 tors. eta vs tors. theta energy: -219.143 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2430.547310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.547310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.930617 (E_RNA) where: Base-Base interactions energy: -1701.594 where: short stacking energy: -713.152 Base-Backbone interact. energy: -0.752 local terms energy: -731.585568 where: bonds (distance) C4'-P energy: -132.215 bonds (distance) P-C4' energy: -114.618 flat angles C4'-P-C4' energy: -155.903 flat angles P-C4'-P energy: -122.628 tors. eta vs tors. theta energy: -206.221 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2334.183628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.183628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.464167 (E_RNA) where: Base-Base interactions energy: -1644.852 where: short stacking energy: -689.513 Base-Backbone interact. energy: -2.803 local terms energy: -690.809172 where: bonds (distance) C4'-P energy: -112.976 bonds (distance) P-C4' energy: -118.443 flat angles C4'-P-C4' energy: -156.000 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -205.133 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2191.194681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.194681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.941844 (E_RNA) where: Base-Base interactions energy: -1541.544 where: short stacking energy: -621.520 Base-Backbone interact. energy: -0.453 local terms energy: -652.944666 where: bonds (distance) C4'-P energy: -125.325 bonds (distance) P-C4' energy: -131.689 flat angles C4'-P-C4' energy: -143.632 flat angles P-C4'-P energy: -85.584 tors. eta vs tors. theta energy: -166.714 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2136.544291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.544291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.627801 (E_RNA) where: Base-Base interactions energy: -1483.677 where: short stacking energy: -598.497 Base-Backbone interact. energy: -3.478 local terms energy: -654.473224 where: bonds (distance) C4'-P energy: -124.735 bonds (distance) P-C4' energy: -115.417 flat angles C4'-P-C4' energy: -157.287 flat angles P-C4'-P energy: -93.329 tors. eta vs tors. theta energy: -163.706 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2041.806961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.806961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.509746 (E_RNA) where: Base-Base interactions energy: -1459.332 where: short stacking energy: -603.533 Base-Backbone interact. energy: 5.340 local terms energy: -592.518415 where: bonds (distance) C4'-P energy: -103.265 bonds (distance) P-C4' energy: -118.032 flat angles C4'-P-C4' energy: -126.109 flat angles P-C4'-P energy: -97.761 tors. eta vs tors. theta energy: -147.351 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1988.845878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.845878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.400247 (E_RNA) where: Base-Base interactions energy: -1376.026 where: short stacking energy: -564.058 Base-Backbone interact. energy: 1.465 local terms energy: -617.838624 where: bonds (distance) C4'-P energy: -141.601 bonds (distance) P-C4' energy: -113.805 flat angles C4'-P-C4' energy: -125.708 flat angles P-C4'-P energy: -81.854 tors. eta vs tors. theta energy: -154.872 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2780.059938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.059938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.550440 (E_RNA) where: Base-Base interactions energy: -1927.068 where: short stacking energy: -808.608 Base-Backbone interact. energy: -0.600 local terms energy: -854.882707 where: bonds (distance) C4'-P energy: -151.803 bonds (distance) P-C4' energy: -163.171 flat angles C4'-P-C4' energy: -176.421 flat angles P-C4'-P energy: -112.695 tors. eta vs tors. theta energy: -250.792 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2686.134244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.134244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.705535 (E_RNA) where: Base-Base interactions energy: -1857.536 where: short stacking energy: -778.359 Base-Backbone interact. energy: -4.653 local terms energy: -827.516179 where: bonds (distance) C4'-P energy: -166.521 bonds (distance) P-C4' energy: -155.987 flat angles C4'-P-C4' energy: -168.774 flat angles P-C4'-P energy: -116.779 tors. eta vs tors. theta energy: -219.456 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2606.967146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.479012 (E_RNA) where: Base-Base interactions energy: -1828.306 where: short stacking energy: -769.348 Base-Backbone interact. energy: -3.324 local terms energy: -785.848474 where: bonds (distance) C4'-P energy: -133.919 bonds (distance) P-C4' energy: -137.109 flat angles C4'-P-C4' energy: -168.313 flat angles P-C4'-P energy: -113.928 tors. eta vs tors. theta energy: -232.580 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2521.440141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.440141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.591538 (E_RNA) where: Base-Base interactions energy: -1777.678 where: short stacking energy: -761.824 Base-Backbone interact. energy: -3.641 local terms energy: -746.272831 where: bonds (distance) C4'-P energy: -132.410 bonds (distance) P-C4' energy: -128.556 flat angles C4'-P-C4' energy: -168.958 flat angles P-C4'-P energy: -96.450 tors. eta vs tors. theta energy: -219.898 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2371.771351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.771351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.657767 (E_RNA) where: Base-Base interactions energy: -1621.403 where: short stacking energy: -693.828 Base-Backbone interact. energy: -0.637 local terms energy: -753.617541 where: bonds (distance) C4'-P energy: -142.377 bonds (distance) P-C4' energy: -146.006 flat angles C4'-P-C4' energy: -162.721 flat angles P-C4'-P energy: -102.426 tors. eta vs tors. theta energy: -200.088 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: 344 Temperature: 1.150000 Total energy: -2328.473575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.473575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.595935 (E_RNA) where: Base-Base interactions energy: -1618.271 where: short stacking energy: -667.024 Base-Backbone interact. energy: 0.272 local terms energy: -715.596567 where: bonds (distance) C4'-P energy: -122.933 bonds (distance) P-C4' energy: -136.452 flat angles C4'-P-C4' energy: -161.856 flat angles P-C4'-P energy: -87.632 tors. eta vs tors. theta energy: -206.724 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2199.625789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.625789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.662709 (E_RNA) where: Base-Base interactions energy: -1604.925 where: short stacking energy: -650.214 Base-Backbone interact. energy: -0.918 local terms energy: -597.819488 where: bonds (distance) C4'-P energy: -82.161 bonds (distance) P-C4' energy: -116.267 flat angles C4'-P-C4' energy: -128.390 flat angles P-C4'-P energy: -92.373 tors. eta vs tors. theta energy: -178.629 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2135.482085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.482085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.572790 (E_RNA) where: Base-Base interactions energy: -1512.097 where: short stacking energy: -627.404 Base-Backbone interact. energy: -1.923 local terms energy: -625.552416 where: bonds (distance) C4'-P energy: -133.025 bonds (distance) P-C4' energy: -116.961 flat angles C4'-P-C4' energy: -140.758 flat angles P-C4'-P energy: -73.445 tors. eta vs tors. theta energy: -161.362 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2045.019374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.019374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.110066 (E_RNA) where: Base-Base interactions energy: -1478.242 where: short stacking energy: -592.076 Base-Backbone interact. energy: -1.163 local terms energy: -571.705190 where: bonds (distance) C4'-P energy: -108.629 bonds (distance) P-C4' energy: -89.774 flat angles C4'-P-C4' energy: -131.447 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -165.932 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1957.164646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.164646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.790494 (E_RNA) where: Base-Base interactions energy: -1367.893 where: short stacking energy: -548.541 Base-Backbone interact. energy: 0.068 local terms energy: -595.966136 where: bonds (distance) C4'-P energy: -113.330 bonds (distance) P-C4' energy: -118.423 flat angles C4'-P-C4' energy: -139.956 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -154.547 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2824.858714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.858714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.451615 (E_RNA) where: Base-Base interactions energy: -1984.580 where: short stacking energy: -835.992 Base-Backbone interact. energy: -0.883 local terms energy: -841.988259 where: bonds (distance) C4'-P energy: -144.368 bonds (distance) P-C4' energy: -153.231 flat angles C4'-P-C4' energy: -178.826 flat angles P-C4'-P energy: -120.181 tors. eta vs tors. theta energy: -245.383 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2658.252613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.252613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.307216 (E_RNA) where: Base-Base interactions energy: -1836.248 where: short stacking energy: -797.401 Base-Backbone interact. energy: -4.917 local terms energy: -820.142931 where: bonds (distance) C4'-P energy: -138.622 bonds (distance) P-C4' energy: -155.674 flat angles C4'-P-C4' energy: -172.341 flat angles P-C4'-P energy: -111.184 tors. eta vs tors. theta energy: -242.323 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2608.195155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.195155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.367095 (E_RNA) where: Base-Base interactions energy: -1822.416 where: short stacking energy: -754.001 Base-Backbone interact. energy: -2.702 local terms energy: -786.249710 where: bonds (distance) C4'-P energy: -144.385 bonds (distance) P-C4' energy: -139.513 flat angles C4'-P-C4' energy: -168.350 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -228.411 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2565.847699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.847699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.846302 (E_RNA) where: Base-Base interactions energy: -1783.266 where: short stacking energy: -761.723 Base-Backbone interact. energy: -4.570 local terms energy: -782.010672 where: bonds (distance) C4'-P energy: -143.988 bonds (distance) P-C4' energy: -147.621 flat angles C4'-P-C4' energy: -155.795 flat angles P-C4'-P energy: -103.286 tors. eta vs tors. theta energy: -231.321 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2394.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.055430 (E_RNA) where: Base-Base interactions energy: -1652.720 where: short stacking energy: -692.996 Base-Backbone interact. energy: -2.477 local terms energy: -743.858496 where: bonds (distance) C4'-P energy: -132.397 bonds (distance) P-C4' energy: -130.463 flat angles C4'-P-C4' energy: -159.742 flat angles P-C4'-P energy: -116.340 tors. eta vs tors. theta energy: -204.917 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2322.095637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.095637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.024884 (E_RNA) where: Base-Base interactions energy: -1646.867 where: short stacking energy: -707.978 Base-Backbone interact. energy: -1.393 local terms energy: -677.764435 where: bonds (distance) C4'-P energy: -112.460 bonds (distance) P-C4' energy: -135.702 flat angles C4'-P-C4' energy: -146.791 flat angles P-C4'-P energy: -77.890 tors. eta vs tors. theta energy: -204.921 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2181.797435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.797435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.979112 (E_RNA) where: Base-Base interactions energy: -1566.222 where: short stacking energy: -635.214 Base-Backbone interact. energy: -2.704 local terms energy: -617.052154 where: bonds (distance) C4'-P energy: -101.949 bonds (distance) P-C4' energy: -109.046 flat angles C4'-P-C4' energy: -149.045 flat angles P-C4'-P energy: -80.987 tors. eta vs tors. theta energy: -176.025 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2156.042227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.042227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.223241 (E_RNA) where: Base-Base interactions energy: -1481.328 where: short stacking energy: -592.404 Base-Backbone interact. energy: 1.922 local terms energy: -683.817038 where: bonds (distance) C4'-P energy: -130.955 bonds (distance) P-C4' energy: -150.219 flat angles C4'-P-C4' energy: -147.047 flat angles P-C4'-P energy: -101.193 tors. eta vs tors. theta energy: -154.403 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2094.765293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.765293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.476305 (E_RNA) where: Base-Base interactions energy: -1478.691 where: short stacking energy: -596.911 Base-Backbone interact. energy: -1.076 local terms energy: -618.709252 where: bonds (distance) C4'-P energy: -103.209 bonds (distance) P-C4' energy: -116.120 flat angles C4'-P-C4' energy: -143.221 flat angles P-C4'-P energy: -88.375 tors. eta vs tors. theta energy: -167.784 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1940.065772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.065772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.134783 (E_RNA) where: Base-Base interactions energy: -1370.005 where: short stacking energy: -518.747 Base-Backbone interact. energy: 0.242 local terms energy: -577.371774 where: bonds (distance) C4'-P energy: -130.306 bonds (distance) P-C4' energy: -115.602 flat angles C4'-P-C4' energy: -128.240 flat angles P-C4'-P energy: -64.793 tors. eta vs tors. theta energy: -138.431 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2799.249739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.249739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.790240 (E_RNA) where: Base-Base interactions energy: -1926.938 where: short stacking energy: -829.404 Base-Backbone interact. energy: -5.165 local terms energy: -868.687419 where: bonds (distance) C4'-P energy: -131.922 bonds (distance) P-C4' energy: -170.216 flat angles C4'-P-C4' energy: -181.221 flat angles P-C4'-P energy: -129.277 tors. eta vs tors. theta energy: -256.051 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2688.243476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.243476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.804038 (E_RNA) where: Base-Base interactions energy: -1872.203 where: short stacking energy: -813.070 Base-Backbone interact. energy: -5.559 local terms energy: -812.042365 where: bonds (distance) C4'-P energy: -141.343 bonds (distance) P-C4' energy: -154.225 flat angles C4'-P-C4' energy: -169.419 flat angles P-C4'-P energy: -105.913 tors. eta vs tors. theta energy: -241.142 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2620.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.805855 (E_RNA) where: Base-Base interactions energy: -1838.176 where: short stacking energy: -771.399 Base-Backbone interact. energy: -0.621 local terms energy: -785.008997 where: bonds (distance) C4'-P energy: -136.627 bonds (distance) P-C4' energy: -149.037 flat angles C4'-P-C4' energy: -161.855 flat angles P-C4'-P energy: -115.192 tors. eta vs tors. theta energy: -222.299 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2552.255359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.255359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.821766 (E_RNA) where: Base-Base interactions energy: -1751.255 where: short stacking energy: -731.142 Base-Backbone interact. energy: -3.108 local terms energy: -803.458929 where: bonds (distance) C4'-P energy: -142.493 bonds (distance) P-C4' energy: -145.013 flat angles C4'-P-C4' energy: -172.288 flat angles P-C4'-P energy: -118.068 tors. eta vs tors. theta energy: -225.596 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2378.033590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.033590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.894124 (E_RNA) where: Base-Base interactions energy: -1659.907 where: short stacking energy: -686.511 Base-Backbone interact. energy: 1.851 local terms energy: -724.838125 where: bonds (distance) C4'-P energy: -111.015 bonds (distance) P-C4' energy: -142.684 flat angles C4'-P-C4' energy: -161.953 flat angles P-C4'-P energy: -104.936 tors. eta vs tors. theta energy: -204.250 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2329.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.008641 (E_RNA) where: Base-Base interactions energy: -1610.646 where: short stacking energy: -690.298 Base-Backbone interact. energy: -0.937 local terms energy: -726.425914 where: bonds (distance) C4'-P energy: -139.786 bonds (distance) P-C4' energy: -120.350 flat angles C4'-P-C4' energy: -166.253 flat angles P-C4'-P energy: -103.178 tors. eta vs tors. theta energy: -196.858 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2207.223610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.223610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.835611 (E_RNA) where: Base-Base interactions energy: -1557.002 where: short stacking energy: -647.293 Base-Backbone interact. energy: -2.588 local terms energy: -653.244935 where: bonds (distance) C4'-P energy: -118.307 bonds (distance) P-C4' energy: -104.396 flat angles C4'-P-C4' energy: -157.987 flat angles P-C4'-P energy: -95.740 tors. eta vs tors. theta energy: -176.815 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2123.331625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.331625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.238567 (E_RNA) where: Base-Base interactions energy: -1507.022 where: short stacking energy: -576.701 Base-Backbone interact. energy: 1.417 local terms energy: -621.633891 where: bonds (distance) C4'-P energy: -91.541 bonds (distance) P-C4' energy: -132.676 flat angles C4'-P-C4' energy: -148.655 flat angles P-C4'-P energy: -106.394 tors. eta vs tors. theta energy: -142.368 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2038.727686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.727686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.075174 (E_RNA) where: Base-Base interactions energy: -1404.143 where: short stacking energy: -545.759 Base-Backbone interact. energy: -2.706 local terms energy: -636.225976 where: bonds (distance) C4'-P energy: -134.815 bonds (distance) P-C4' energy: -113.947 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -111.732 tors. eta vs tors. theta energy: -143.571 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1898.843833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.843833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.912271 (E_RNA) where: Base-Base interactions energy: -1359.197 where: short stacking energy: -553.401 Base-Backbone interact. energy: -1.702 local terms energy: -544.013407 where: bonds (distance) C4'-P energy: -108.498 bonds (distance) P-C4' energy: -95.380 flat angles C4'-P-C4' energy: -130.436 flat angles P-C4'-P energy: -67.086 tors. eta vs tors. theta energy: -142.614 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2791.403297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.403297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.769697 (E_RNA) where: Base-Base interactions energy: -1945.588 where: short stacking energy: -815.188 Base-Backbone interact. energy: -4.795 local terms energy: -846.386728 where: bonds (distance) C4'-P energy: -166.690 bonds (distance) P-C4' energy: -148.389 flat angles C4'-P-C4' energy: -176.318 flat angles P-C4'-P energy: -110.769 tors. eta vs tors. theta energy: -244.220 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2703.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.507723 (E_RNA) where: Base-Base interactions energy: -1902.285 where: short stacking energy: -789.589 Base-Backbone interact. energy: -3.449 local terms energy: -798.774482 where: bonds (distance) C4'-P energy: -131.200 bonds (distance) P-C4' energy: -152.123 flat angles C4'-P-C4' energy: -166.042 flat angles P-C4'-P energy: -110.745 tors. eta vs tors. theta energy: -238.664 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2644.717775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.717775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.932078 (E_RNA) where: Base-Base interactions energy: -1850.789 where: short stacking energy: -770.404 Base-Backbone interact. energy: -1.949 local terms energy: -796.193365 where: bonds (distance) C4'-P energy: -136.805 bonds (distance) P-C4' energy: -143.509 flat angles C4'-P-C4' energy: -169.353 flat angles P-C4'-P energy: -116.440 tors. eta vs tors. theta energy: -230.086 Dist. restrs. and SS energy: 4.214 (S_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: 347 Temperature: 1.050000 Total energy: -2543.658019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.658019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.045747 (E_RNA) where: Base-Base interactions energy: -1765.272 where: short stacking energy: -750.449 Base-Backbone interact. energy: -3.050 local terms energy: -780.723594 where: bonds (distance) C4'-P energy: -139.246 bonds (distance) P-C4' energy: -129.331 flat angles C4'-P-C4' energy: -170.777 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -233.540 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2401.567866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.567866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.947721 (E_RNA) where: Base-Base interactions energy: -1704.743 where: short stacking energy: -713.252 Base-Backbone interact. energy: -4.106 local terms energy: -696.098087 where: bonds (distance) C4'-P energy: -116.657 bonds (distance) P-C4' energy: -113.457 flat angles C4'-P-C4' energy: -160.225 flat angles P-C4'-P energy: -100.658 tors. eta vs tors. theta energy: -205.101 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2271.808205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.808205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.195801 (E_RNA) where: Base-Base interactions energy: -1572.499 where: short stacking energy: -660.344 Base-Backbone interact. energy: -1.596 local terms energy: -700.101172 where: bonds (distance) C4'-P energy: -116.204 bonds (distance) P-C4' energy: -138.419 flat angles C4'-P-C4' energy: -150.699 flat angles P-C4'-P energy: -96.324 tors. eta vs tors. theta energy: -198.454 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2243.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.389575 (E_RNA) where: Base-Base interactions energy: -1537.000 where: short stacking energy: -655.146 Base-Backbone interact. energy: 1.513 local terms energy: -714.902727 where: bonds (distance) C4'-P energy: -138.746 bonds (distance) P-C4' energy: -119.474 flat angles C4'-P-C4' energy: -156.187 flat angles P-C4'-P energy: -100.264 tors. eta vs tors. theta energy: -200.231 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2152.091889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.091889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.265774 (E_RNA) where: Base-Base interactions energy: -1541.605 where: short stacking energy: -623.205 Base-Backbone interact. energy: -6.224 local terms energy: -612.436705 where: bonds (distance) C4'-P energy: -101.399 bonds (distance) P-C4' energy: -117.832 flat angles C4'-P-C4' energy: -134.009 flat angles P-C4'-P energy: -100.205 tors. eta vs tors. theta energy: -158.991 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2040.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.089481 (E_RNA) where: Base-Base interactions energy: -1434.067 where: short stacking energy: -563.435 Base-Backbone interact. energy: -6.368 local terms energy: -605.653672 where: bonds (distance) C4'-P energy: -106.179 bonds (distance) P-C4' energy: -127.265 flat angles C4'-P-C4' energy: -142.730 flat angles P-C4'-P energy: -90.715 tors. eta vs tors. theta energy: -138.765 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1901.411091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.411091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.713300 (E_RNA) where: Base-Base interactions energy: -1343.138 where: short stacking energy: -544.479 Base-Backbone interact. energy: 0.822 local terms energy: -563.396819 where: bonds (distance) C4'-P energy: -118.005 bonds (distance) P-C4' energy: -109.630 flat angles C4'-P-C4' energy: -120.924 flat angles P-C4'-P energy: -76.110 tors. eta vs tors. theta energy: -138.729 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2808.329343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.329343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.585608 (E_RNA) where: Base-Base interactions energy: -1978.306 where: short stacking energy: -826.343 Base-Backbone interact. energy: -4.198 local terms energy: -829.081773 where: bonds (distance) C4'-P energy: -147.661 bonds (distance) P-C4' energy: -147.271 flat angles C4'-P-C4' energy: -177.961 flat angles P-C4'-P energy: -111.371 tors. eta vs tors. theta energy: -244.818 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2727.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.807008 (E_RNA) where: Base-Base interactions energy: -1900.709 where: short stacking energy: -792.564 Base-Backbone interact. energy: -8.035 local terms energy: -821.062600 where: bonds (distance) C4'-P energy: -134.436 bonds (distance) P-C4' energy: -152.526 flat angles C4'-P-C4' energy: -173.067 flat angles P-C4'-P energy: -121.726 tors. eta vs tors. theta energy: -239.307 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2604.205905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.205905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.226391 (E_RNA) where: Base-Base interactions energy: -1804.117 where: short stacking energy: -759.288 Base-Backbone interact. energy: -5.046 local terms energy: -798.063268 where: bonds (distance) C4'-P energy: -132.238 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -172.099 flat angles P-C4'-P energy: -132.187 tors. eta vs tors. theta energy: -225.304 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2524.396544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.396544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.130550 (E_RNA) where: Base-Base interactions energy: -1753.175 where: short stacking energy: -751.995 Base-Backbone interact. energy: -2.891 local terms energy: -773.064113 where: bonds (distance) C4'-P energy: -140.057 bonds (distance) P-C4' energy: -134.504 flat angles C4'-P-C4' energy: -168.889 flat angles P-C4'-P energy: -109.537 tors. eta vs tors. theta energy: -220.077 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2411.213080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.213080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.702026 (E_RNA) where: Base-Base interactions energy: -1641.799 where: short stacking energy: -686.937 Base-Backbone interact. energy: -1.424 local terms energy: -773.479308 where: bonds (distance) C4'-P energy: -137.922 bonds (distance) P-C4' energy: -140.732 flat angles C4'-P-C4' energy: -166.308 flat angles P-C4'-P energy: -106.494 tors. eta vs tors. theta energy: -222.024 Dist. restrs. and SS energy: 5.489 (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: 348 Temperature: 1.150000 Total energy: -2312.543489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.543489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.152591 (E_RNA) where: Base-Base interactions energy: -1596.819 where: short stacking energy: -688.132 Base-Backbone interact. energy: -4.231 local terms energy: -717.102300 where: bonds (distance) C4'-P energy: -138.145 bonds (distance) P-C4' energy: -117.382 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -113.179 tors. eta vs tors. theta energy: -193.586 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2225.064330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.064330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.487039 (E_RNA) where: Base-Base interactions energy: -1547.276 where: short stacking energy: -643.574 Base-Backbone interact. energy: -0.883 local terms energy: -681.328240 where: bonds (distance) C4'-P energy: -109.979 bonds (distance) P-C4' energy: -144.333 flat angles C4'-P-C4' energy: -140.462 flat angles P-C4'-P energy: -98.970 tors. eta vs tors. theta energy: -187.585 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2082.834939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.082634 (E_RNA) where: Base-Base interactions energy: -1437.783 where: short stacking energy: -572.011 Base-Backbone interact. energy: -4.772 local terms energy: -646.528015 where: bonds (distance) C4'-P energy: -130.511 bonds (distance) P-C4' energy: -130.672 flat angles C4'-P-C4' energy: -147.635 flat angles P-C4'-P energy: -80.651 tors. eta vs tors. theta energy: -157.059 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1998.305561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.305561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.935259 (E_RNA) where: Base-Base interactions energy: -1411.247 where: short stacking energy: -547.253 Base-Backbone interact. energy: 7.560 local terms energy: -599.248441 where: bonds (distance) C4'-P energy: -97.293 bonds (distance) P-C4' energy: -116.908 flat angles C4'-P-C4' energy: -146.380 flat angles P-C4'-P energy: -92.425 tors. eta vs tors. theta energy: -146.242 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1963.407573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.407573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.891127 (E_RNA) where: Base-Base interactions energy: -1360.100 where: short stacking energy: -554.636 Base-Backbone interact. energy: -2.196 local terms energy: -620.595431 where: bonds (distance) C4'-P energy: -123.743 bonds (distance) P-C4' energy: -113.628 flat angles C4'-P-C4' energy: -146.296 flat angles P-C4'-P energy: -95.204 tors. eta vs tors. theta energy: -141.725 Dist. restrs. and SS energy: 19.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2782.271037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.271037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.248582 (E_RNA) where: Base-Base interactions energy: -1956.621 where: short stacking energy: -829.771 Base-Backbone interact. energy: -0.473 local terms energy: -828.154603 where: bonds (distance) C4'-P energy: -143.095 bonds (distance) P-C4' energy: -154.481 flat angles C4'-P-C4' energy: -175.159 flat angles P-C4'-P energy: -106.750 tors. eta vs tors. theta energy: -248.670 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2709.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.605680 (E_RNA) where: Base-Base interactions energy: -1910.556 where: short stacking energy: -804.635 Base-Backbone interact. energy: -3.558 local terms energy: -797.491885 where: bonds (distance) C4'-P energy: -130.248 bonds (distance) P-C4' energy: -159.808 flat angles C4'-P-C4' energy: -167.573 flat angles P-C4'-P energy: -104.475 tors. eta vs tors. theta energy: -235.388 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2607.285866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.285866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.547746 (E_RNA) where: Base-Base interactions energy: -1826.028 where: short stacking energy: -777.196 Base-Backbone interact. energy: -4.119 local terms energy: -780.401272 where: bonds (distance) C4'-P energy: -136.994 bonds (distance) P-C4' energy: -146.010 flat angles C4'-P-C4' energy: -161.307 flat angles P-C4'-P energy: -111.358 tors. eta vs tors. theta energy: -224.732 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2538.847352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.847352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.566228 (E_RNA) where: Base-Base interactions energy: -1785.442 where: short stacking energy: -739.857 Base-Backbone interact. energy: -5.577 local terms energy: -752.547811 where: bonds (distance) C4'-P energy: -142.996 bonds (distance) P-C4' energy: -141.912 flat angles C4'-P-C4' energy: -155.828 flat angles P-C4'-P energy: -95.133 tors. eta vs tors. theta energy: -216.679 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2415.214630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.214630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.328833 (E_RNA) where: Base-Base interactions energy: -1661.327 where: short stacking energy: -676.382 Base-Backbone interact. energy: -2.141 local terms energy: -753.861350 where: bonds (distance) C4'-P energy: -139.258 bonds (distance) P-C4' energy: -153.855 flat angles C4'-P-C4' energy: -151.956 flat angles P-C4'-P energy: -101.813 tors. eta vs tors. theta energy: -206.980 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2360.970638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.970638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.129095 (E_RNA) where: Base-Base interactions energy: -1613.176 where: short stacking energy: -689.145 Base-Backbone interact. energy: -3.248 local terms energy: -747.704645 where: bonds (distance) C4'-P energy: -143.734 bonds (distance) P-C4' energy: -150.346 flat angles C4'-P-C4' energy: -161.337 flat angles P-C4'-P energy: -97.115 tors. eta vs tors. theta energy: -195.173 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2230.092851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.092851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.765259 (E_RNA) where: Base-Base interactions energy: -1569.537 where: short stacking energy: -646.995 Base-Backbone interact. energy: 1.312 local terms energy: -665.540760 where: bonds (distance) C4'-P energy: -133.625 bonds (distance) P-C4' energy: -117.930 flat angles C4'-P-C4' energy: -143.697 flat angles P-C4'-P energy: -91.213 tors. eta vs tors. theta energy: -179.077 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2101.943127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.943127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.966322 (E_RNA) where: Base-Base interactions energy: -1468.017 where: short stacking energy: -566.472 Base-Backbone interact. energy: -3.864 local terms energy: -635.084781 where: bonds (distance) C4'-P energy: -111.294 bonds (distance) P-C4' energy: -121.111 flat angles C4'-P-C4' energy: -148.418 flat angles P-C4'-P energy: -94.956 tors. eta vs tors. theta energy: -159.306 Dist. restrs. and SS energy: 5.023 (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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2047.380510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.380510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.056975 (E_RNA) where: Base-Base interactions energy: -1469.033 where: short stacking energy: -571.056 Base-Backbone interact. energy: 4.853 local terms energy: -596.877008 where: bonds (distance) C4'-P energy: -117.516 bonds (distance) P-C4' energy: -126.556 flat angles C4'-P-C4' energy: -133.555 flat angles P-C4'-P energy: -64.841 tors. eta vs tors. theta energy: -154.410 Dist. restrs. and SS energy: 13.676 (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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1943.971327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.971327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.745968 (E_RNA) where: Base-Base interactions energy: -1377.211 where: short stacking energy: -531.787 Base-Backbone interact. energy: 0.189 local terms energy: -571.723940 where: bonds (distance) C4'-P energy: -117.936 bonds (distance) P-C4' energy: -121.749 flat angles C4'-P-C4' energy: -133.649 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -138.440 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2776.595401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.595401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.132161 (E_RNA) where: Base-Base interactions energy: -1923.028 where: short stacking energy: -821.468 Base-Backbone interact. energy: -4.586 local terms energy: -851.517934 where: bonds (distance) C4'-P energy: -138.716 bonds (distance) P-C4' energy: -158.235 flat angles C4'-P-C4' energy: -183.113 flat angles P-C4'-P energy: -129.008 tors. eta vs tors. theta energy: -242.447 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2734.162813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.856571 (E_RNA) where: Base-Base interactions energy: -1892.882 where: short stacking energy: -790.365 Base-Backbone interact. energy: -5.273 local terms energy: -839.701071 where: bonds (distance) C4'-P energy: -154.919 bonds (distance) P-C4' energy: -142.373 flat angles C4'-P-C4' energy: -185.245 flat angles P-C4'-P energy: -113.256 tors. eta vs tors. theta energy: -243.909 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2623.925594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.925594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.993549 (E_RNA) where: Base-Base interactions energy: -1828.744 where: short stacking energy: -768.589 Base-Backbone interact. energy: 0.468 local terms energy: -799.717170 where: bonds (distance) C4'-P energy: -148.423 bonds (distance) P-C4' energy: -137.633 flat angles C4'-P-C4' energy: -167.806 flat angles P-C4'-P energy: -112.904 tors. eta vs tors. theta energy: -232.951 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2501.950444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.443073 (E_RNA) where: Base-Base interactions energy: -1745.610 where: short stacking energy: -744.783 Base-Backbone interact. energy: -8.147 local terms energy: -750.685576 where: bonds (distance) C4'-P energy: -119.197 bonds (distance) P-C4' energy: -142.642 flat angles C4'-P-C4' energy: -161.007 flat angles P-C4'-P energy: -101.071 tors. eta vs tors. theta energy: -226.768 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2432.808797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.808797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.863097 (E_RNA) where: Base-Base interactions energy: -1692.349 where: short stacking energy: -725.537 Base-Backbone interact. energy: -0.887 local terms energy: -746.627666 where: bonds (distance) C4'-P energy: -141.440 bonds (distance) P-C4' energy: -139.297 flat angles C4'-P-C4' energy: -154.377 flat angles P-C4'-P energy: -90.319 tors. eta vs tors. theta energy: -221.194 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2269.876755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.876755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.947786 (E_RNA) where: Base-Base interactions energy: -1581.883 where: short stacking energy: -651.313 Base-Backbone interact. energy: -5.318 local terms energy: -685.747303 where: bonds (distance) C4'-P energy: -119.460 bonds (distance) P-C4' energy: -131.773 flat angles C4'-P-C4' energy: -147.506 flat angles P-C4'-P energy: -99.691 tors. eta vs tors. theta energy: -187.317 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2269.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.577733 (E_RNA) where: Base-Base interactions energy: -1588.245 where: short stacking energy: -644.584 Base-Backbone interact. energy: -1.257 local terms energy: -686.076093 where: bonds (distance) C4'-P energy: -120.831 bonds (distance) P-C4' energy: -131.573 flat angles C4'-P-C4' energy: -160.907 flat angles P-C4'-P energy: -94.600 tors. eta vs tors. theta energy: -178.165 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2115.289719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.289719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.240957 (E_RNA) where: Base-Base interactions energy: -1518.127 where: short stacking energy: -593.893 Base-Backbone interact. energy: -1.116 local terms energy: -604.997491 where: bonds (distance) C4'-P energy: -116.720 bonds (distance) P-C4' energy: -102.755 flat angles C4'-P-C4' energy: -131.467 flat angles P-C4'-P energy: -93.880 tors. eta vs tors. theta energy: -160.175 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2034.897502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.897502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.894148 (E_RNA) where: Base-Base interactions energy: -1455.884 where: short stacking energy: -575.338 Base-Backbone interact. energy: 1.969 local terms energy: -585.979405 where: bonds (distance) C4'-P energy: -114.580 bonds (distance) P-C4' energy: -116.570 flat angles C4'-P-C4' energy: -141.752 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -147.257 Dist. restrs. and SS energy: 4.997 (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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1955.939904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.939904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.048862 (E_RNA) where: Base-Base interactions energy: -1377.698 where: short stacking energy: -557.416 Base-Backbone interact. energy: 3.166 local terms energy: -585.517140 where: bonds (distance) C4'-P energy: -124.941 bonds (distance) P-C4' energy: -112.971 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -73.293 tors. eta vs tors. theta energy: -134.515 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2795.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.697986 (E_RNA) where: Base-Base interactions energy: -1950.242 where: short stacking energy: -830.017 Base-Backbone interact. energy: -4.905 local terms energy: -842.550713 where: bonds (distance) C4'-P energy: -155.033 bonds (distance) P-C4' energy: -149.534 flat angles C4'-P-C4' energy: -183.088 flat angles P-C4'-P energy: -114.649 tors. eta vs tors. theta energy: -240.246 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2715.060141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.060141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.658000 (E_RNA) where: Base-Base interactions energy: -1905.921 where: short stacking energy: -797.284 Base-Backbone interact. energy: -5.226 local terms energy: -806.511532 where: bonds (distance) C4'-P energy: -135.042 bonds (distance) P-C4' energy: -148.426 flat angles C4'-P-C4' energy: -174.697 flat angles P-C4'-P energy: -116.035 tors. eta vs tors. theta energy: -232.312 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2614.095685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.095685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.824572 (E_RNA) where: Base-Base interactions energy: -1812.279 where: short stacking energy: -752.265 Base-Backbone interact. energy: -1.612 local terms energy: -803.933174 where: bonds (distance) C4'-P energy: -145.429 bonds (distance) P-C4' energy: -146.889 flat angles C4'-P-C4' energy: -166.043 flat angles P-C4'-P energy: -118.554 tors. eta vs tors. theta energy: -227.019 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2527.510938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.510938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.483894 (E_RNA) where: Base-Base interactions energy: -1773.591 where: short stacking energy: -740.199 Base-Backbone interact. energy: 4.722 local terms energy: -760.614449 where: bonds (distance) C4'-P energy: -136.049 bonds (distance) P-C4' energy: -136.207 flat angles C4'-P-C4' energy: -143.599 flat angles P-C4'-P energy: -124.349 tors. eta vs tors. theta energy: -220.411 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2399.958506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.958506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.330206 (E_RNA) where: Base-Base interactions energy: -1659.644 where: short stacking energy: -676.370 Base-Backbone interact. energy: -4.711 local terms energy: -739.974954 where: bonds (distance) C4'-P energy: -129.503 bonds (distance) P-C4' energy: -126.768 flat angles C4'-P-C4' energy: -160.089 flat angles P-C4'-P energy: -115.233 tors. eta vs tors. theta energy: -208.382 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2273.053860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.053860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.018743 (E_RNA) where: Base-Base interactions energy: -1581.504 where: short stacking energy: -660.561 Base-Backbone interact. energy: -1.849 local terms energy: -692.665758 where: bonds (distance) C4'-P energy: -119.127 bonds (distance) P-C4' energy: -138.839 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -101.521 tors. eta vs tors. theta energy: -190.605 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2317.042031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.042031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.476019 (E_RNA) where: Base-Base interactions energy: -1629.645 where: short stacking energy: -674.634 Base-Backbone interact. energy: 5.466 local terms energy: -698.296648 where: bonds (distance) C4'-P energy: -127.734 bonds (distance) P-C4' energy: -115.883 flat angles C4'-P-C4' energy: -162.358 flat angles P-C4'-P energy: -101.936 tors. eta vs tors. theta energy: -190.386 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2140.175218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.175218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.923577 (E_RNA) where: Base-Base interactions energy: -1487.802 where: short stacking energy: -586.301 Base-Backbone interact. energy: 3.708 local terms energy: -660.830213 where: bonds (distance) C4'-P energy: -117.490 bonds (distance) P-C4' energy: -143.236 flat angles C4'-P-C4' energy: -145.891 flat angles P-C4'-P energy: -74.588 tors. eta vs tors. theta energy: -179.625 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2017.267697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.267697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.477734 (E_RNA) where: Base-Base interactions energy: -1410.796 where: short stacking energy: -598.356 Base-Backbone interact. energy: 0.576 local terms energy: -614.257533 where: bonds (distance) C4'-P energy: -98.320 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -159.640 flat angles P-C4'-P energy: -69.915 tors. eta vs tors. theta energy: -164.681 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -2020.061129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.061129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.713527 (E_RNA) where: Base-Base interactions energy: -1434.555 where: short stacking energy: -595.274 Base-Backbone interact. energy: 2.844 local terms energy: -593.003056 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -111.275 flat angles C4'-P-C4' energy: -126.846 flat angles P-C4'-P energy: -79.143 tors. eta vs tors. theta energy: -153.776 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2792.327123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.327123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.508613 (E_RNA) where: Base-Base interactions energy: -1963.876 where: short stacking energy: -819.756 Base-Backbone interact. energy: -1.149 local terms energy: -829.483923 where: bonds (distance) C4'-P energy: -143.806 bonds (distance) P-C4' energy: -160.783 flat angles C4'-P-C4' energy: -165.520 flat angles P-C4'-P energy: -124.954 tors. eta vs tors. theta energy: -234.422 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2750.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.066676 (E_RNA) where: Base-Base interactions energy: -1897.123 where: short stacking energy: -798.326 Base-Backbone interact. energy: -4.000 local terms energy: -852.943174 where: bonds (distance) C4'-P energy: -166.004 bonds (distance) P-C4' energy: -162.578 flat angles C4'-P-C4' energy: -178.369 flat angles P-C4'-P energy: -102.957 tors. eta vs tors. theta energy: -243.035 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2603.803781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.803781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.919381 (E_RNA) where: Base-Base interactions energy: -1795.811 where: short stacking energy: -757.829 Base-Backbone interact. energy: 3.251 local terms energy: -815.359037 where: bonds (distance) C4'-P energy: -140.244 bonds (distance) P-C4' energy: -157.795 flat angles C4'-P-C4' energy: -170.891 flat angles P-C4'-P energy: -106.782 tors. eta vs tors. theta energy: -239.648 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2553.244833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.244833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.058257 (E_RNA) where: Base-Base interactions energy: -1751.562 where: short stacking energy: -756.929 Base-Backbone interact. energy: -4.345 local terms energy: -801.150683 where: bonds (distance) C4'-P energy: -145.055 bonds (distance) P-C4' energy: -141.962 flat angles C4'-P-C4' energy: -181.467 flat angles P-C4'-P energy: -109.954 tors. eta vs tors. theta energy: -222.712 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2419.766554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.766554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.439117 (E_RNA) where: Base-Base interactions energy: -1651.585 where: short stacking energy: -689.581 Base-Backbone interact. energy: -1.663 local terms energy: -771.191079 where: bonds (distance) C4'-P energy: -152.238 bonds (distance) P-C4' energy: -134.539 flat angles C4'-P-C4' energy: -158.152 flat angles P-C4'-P energy: -109.900 tors. eta vs tors. theta energy: -216.362 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2308.038028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.038028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.042040 (E_RNA) where: Base-Base interactions energy: -1627.164 where: short stacking energy: -674.818 Base-Backbone interact. energy: -1.631 local terms energy: -682.247220 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -123.219 flat angles C4'-P-C4' energy: -142.337 flat angles P-C4'-P energy: -93.376 tors. eta vs tors. theta energy: -197.213 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2212.188820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.188820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.295895 (E_RNA) where: Base-Base interactions energy: -1540.916 where: short stacking energy: -638.526 Base-Backbone interact. energy: 3.079 local terms energy: -680.458442 where: bonds (distance) C4'-P energy: -131.982 bonds (distance) P-C4' energy: -122.884 flat angles C4'-P-C4' energy: -136.772 flat angles P-C4'-P energy: -95.225 tors. eta vs tors. theta energy: -193.596 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2124.580758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.580758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.778763 (E_RNA) where: Base-Base interactions energy: -1480.410 where: short stacking energy: -595.042 Base-Backbone interact. energy: -3.349 local terms energy: -645.019024 where: bonds (distance) C4'-P energy: -117.402 bonds (distance) P-C4' energy: -105.742 flat angles C4'-P-C4' energy: -146.364 flat angles P-C4'-P energy: -102.391 tors. eta vs tors. theta energy: -173.120 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1962.601528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.601528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.164697 (E_RNA) where: Base-Base interactions energy: -1404.909 where: short stacking energy: -575.015 Base-Backbone interact. energy: -1.840 local terms energy: -564.415713 where: bonds (distance) C4'-P energy: -109.729 bonds (distance) P-C4' energy: -106.457 flat angles C4'-P-C4' energy: -116.110 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -160.131 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1863.874383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.874383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.173233 (E_RNA) where: Base-Base interactions energy: -1303.262 where: short stacking energy: -517.103 Base-Backbone interact. energy: 2.103 local terms energy: -569.013926 where: bonds (distance) C4'-P energy: -118.547 bonds (distance) P-C4' energy: -110.489 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -130.855 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2794.027284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.027284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.676928 (E_RNA) where: Base-Base interactions energy: -1954.987 where: short stacking energy: -841.583 Base-Backbone interact. energy: -6.132 local terms energy: -835.558188 where: bonds (distance) C4'-P energy: -141.495 bonds (distance) P-C4' energy: -153.682 flat angles C4'-P-C4' energy: -174.619 flat angles P-C4'-P energy: -118.281 tors. eta vs tors. theta energy: -247.482 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2746.371995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.371995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.755034 (E_RNA) where: Base-Base interactions energy: -1930.985 where: short stacking energy: -803.925 Base-Backbone interact. energy: -2.785 local terms energy: -817.985616 where: bonds (distance) C4'-P energy: -146.877 bonds (distance) P-C4' energy: -150.278 flat angles C4'-P-C4' energy: -170.832 flat angles P-C4'-P energy: -112.400 tors. eta vs tors. theta energy: -237.598 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2596.340968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.389196 (E_RNA) where: Base-Base interactions energy: -1813.138 where: short stacking energy: -766.879 Base-Backbone interact. energy: -2.097 local terms energy: -785.154087 where: bonds (distance) C4'-P energy: -139.499 bonds (distance) P-C4' energy: -139.617 flat angles C4'-P-C4' energy: -161.988 flat angles P-C4'-P energy: -113.884 tors. eta vs tors. theta energy: -230.165 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: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2471.066002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.066002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.396891 (E_RNA) where: Base-Base interactions energy: -1727.278 where: short stacking energy: -736.319 Base-Backbone interact. energy: 4.772 local terms energy: -751.890551 where: bonds (distance) C4'-P energy: -144.203 bonds (distance) P-C4' energy: -120.996 flat angles C4'-P-C4' energy: -168.372 flat angles P-C4'-P energy: -94.888 tors. eta vs tors. theta energy: -223.431 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2393.612130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.196976 (E_RNA) where: Base-Base interactions energy: -1643.620 where: short stacking energy: -690.379 Base-Backbone interact. energy: -3.044 local terms energy: -751.532961 where: bonds (distance) C4'-P energy: -134.657 bonds (distance) P-C4' energy: -144.167 flat angles C4'-P-C4' energy: -163.488 flat angles P-C4'-P energy: -113.268 tors. eta vs tors. theta energy: -195.953 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2334.307329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.307329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.193685 (E_RNA) where: Base-Base interactions energy: -1638.371 where: short stacking energy: -666.546 Base-Backbone interact. energy: -2.751 local terms energy: -695.071958 where: bonds (distance) C4'-P energy: -110.760 bonds (distance) P-C4' energy: -122.410 flat angles C4'-P-C4' energy: -153.842 flat angles P-C4'-P energy: -100.214 tors. eta vs tors. theta energy: -207.846 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2210.855032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.855032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.843592 (E_RNA) where: Base-Base interactions energy: -1555.641 where: short stacking energy: -640.545 Base-Backbone interact. energy: 1.690 local terms energy: -658.892777 where: bonds (distance) C4'-P energy: -115.873 bonds (distance) P-C4' energy: -124.378 flat angles C4'-P-C4' energy: -140.174 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -185.845 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2120.984149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.984149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.251554 (E_RNA) where: Base-Base interactions energy: -1477.701 where: short stacking energy: -599.601 Base-Backbone interact. energy: 2.647 local terms energy: -655.197362 where: bonds (distance) C4'-P energy: -115.700 bonds (distance) P-C4' energy: -120.821 flat angles C4'-P-C4' energy: -151.680 flat angles P-C4'-P energy: -101.836 tors. eta vs tors. theta energy: -165.160 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2015.278435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.278435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.196103 (E_RNA) where: Base-Base interactions energy: -1413.554 where: short stacking energy: -554.396 Base-Backbone interact. energy: -2.069 local terms energy: -603.572318 where: bonds (distance) C4'-P energy: -123.714 bonds (distance) P-C4' energy: -107.043 flat angles C4'-P-C4' energy: -132.717 flat angles P-C4'-P energy: -82.656 tors. eta vs tors. theta energy: -157.442 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1898.423045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.423045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.967469 (E_RNA) where: Base-Base interactions energy: -1313.386 where: short stacking energy: -524.545 Base-Backbone interact. energy: -0.623 local terms energy: -589.958682 where: bonds (distance) C4'-P energy: -122.753 bonds (distance) P-C4' energy: -136.793 flat angles C4'-P-C4' energy: -129.426 flat angles P-C4'-P energy: -71.850 tors. eta vs tors. theta energy: -129.138 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2796.425059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.425059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.593132 (E_RNA) where: Base-Base interactions energy: -1970.818 where: short stacking energy: -842.410 Base-Backbone interact. energy: -7.562 local terms energy: -820.213152 where: bonds (distance) C4'-P energy: -136.774 bonds (distance) P-C4' energy: -143.755 flat angles C4'-P-C4' energy: -173.055 flat angles P-C4'-P energy: -119.940 tors. eta vs tors. theta energy: -246.689 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2740.811571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.811571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.885812 (E_RNA) where: Base-Base interactions energy: -1899.774 where: short stacking energy: -786.621 Base-Backbone interact. energy: -1.631 local terms energy: -842.480198 where: bonds (distance) C4'-P energy: -148.230 bonds (distance) P-C4' energy: -150.675 flat angles C4'-P-C4' energy: -177.874 flat angles P-C4'-P energy: -119.953 tors. eta vs tors. theta energy: -245.749 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2622.324904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.324904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.804044 (E_RNA) where: Base-Base interactions energy: -1798.258 where: short stacking energy: -744.871 Base-Backbone interact. energy: -2.188 local terms energy: -825.358769 where: bonds (distance) C4'-P energy: -139.554 bonds (distance) P-C4' energy: -154.618 flat angles C4'-P-C4' energy: -180.419 flat angles P-C4'-P energy: -121.045 tors. eta vs tors. theta energy: -229.723 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2463.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.855651 (E_RNA) where: Base-Base interactions energy: -1718.141 where: short stacking energy: -702.730 Base-Backbone interact. energy: 0.048 local terms energy: -747.761921 where: bonds (distance) C4'-P energy: -144.700 bonds (distance) P-C4' energy: -136.898 flat angles C4'-P-C4' energy: -153.297 flat angles P-C4'-P energy: -101.898 tors. eta vs tors. theta energy: -210.969 Dist. restrs. and SS energy: 2.312 (S_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: 354 Temperature: 1.100000 Total energy: -2443.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.285040 (E_RNA) where: Base-Base interactions energy: -1689.077 where: short stacking energy: -713.290 Base-Backbone interact. energy: -1.951 local terms energy: -756.256637 where: bonds (distance) C4'-P energy: -128.917 bonds (distance) P-C4' energy: -129.986 flat angles C4'-P-C4' energy: -164.905 flat angles P-C4'-P energy: -112.558 tors. eta vs tors. theta energy: -219.891 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2334.982660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.982660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.138160 (E_RNA) where: Base-Base interactions energy: -1635.308 where: short stacking energy: -657.495 Base-Backbone interact. energy: -1.746 local terms energy: -702.084381 where: bonds (distance) C4'-P energy: -139.541 bonds (distance) P-C4' energy: -118.835 flat angles C4'-P-C4' energy: -154.018 flat angles P-C4'-P energy: -92.638 tors. eta vs tors. theta energy: -197.053 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2227.802506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.802506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.261542 (E_RNA) where: Base-Base interactions energy: -1538.909 where: short stacking energy: -636.231 Base-Backbone interact. energy: -1.676 local terms energy: -694.676860 where: bonds (distance) C4'-P energy: -130.038 bonds (distance) P-C4' energy: -129.141 flat angles C4'-P-C4' energy: -145.822 flat angles P-C4'-P energy: -98.405 tors. eta vs tors. theta energy: -191.271 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2098.852532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.852532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.253501 (E_RNA) where: Base-Base interactions energy: -1444.447 where: short stacking energy: -567.224 Base-Backbone interact. energy: -2.646 local terms energy: -656.160540 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -131.469 flat angles C4'-P-C4' energy: -141.557 flat angles P-C4'-P energy: -103.403 tors. eta vs tors. theta energy: -149.102 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2027.706634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.706634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.822632 (E_RNA) where: Base-Base interactions energy: -1439.365 where: short stacking energy: -582.527 Base-Backbone interact. energy: -2.424 local terms energy: -590.032889 where: bonds (distance) C4'-P energy: -114.031 bonds (distance) P-C4' energy: -121.330 flat angles C4'-P-C4' energy: -134.330 flat angles P-C4'-P energy: -68.944 tors. eta vs tors. theta energy: -151.398 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1916.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.151143 (E_RNA) where: Base-Base interactions energy: -1350.988 where: short stacking energy: -549.969 Base-Backbone interact. energy: 1.312 local terms energy: -580.475745 where: bonds (distance) C4'-P energy: -103.587 bonds (distance) P-C4' energy: -122.211 flat angles C4'-P-C4' energy: -134.822 flat angles P-C4'-P energy: -79.890 tors. eta vs tors. theta energy: -139.966 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2809.916043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.916043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.117393 (E_RNA) where: Base-Base interactions energy: -1963.033 where: short stacking energy: -808.167 Base-Backbone interact. energy: -5.974 local terms energy: -843.110756 where: bonds (distance) C4'-P energy: -152.871 bonds (distance) P-C4' energy: -147.381 flat angles C4'-P-C4' energy: -180.587 flat angles P-C4'-P energy: -124.600 tors. eta vs tors. theta energy: -237.671 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2766.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.174452 (E_RNA) where: Base-Base interactions energy: -1928.212 where: short stacking energy: -805.726 Base-Backbone interact. energy: -4.011 local terms energy: -837.951834 where: bonds (distance) C4'-P energy: -151.397 bonds (distance) P-C4' energy: -143.261 flat angles C4'-P-C4' energy: -178.545 flat angles P-C4'-P energy: -116.283 tors. eta vs tors. theta energy: -248.466 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2607.821526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.821526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.191550 (E_RNA) where: Base-Base interactions energy: -1815.569 where: short stacking energy: -773.421 Base-Backbone interact. energy: -1.105 local terms energy: -793.517954 where: bonds (distance) C4'-P energy: -147.611 bonds (distance) P-C4' energy: -144.052 flat angles C4'-P-C4' energy: -167.816 flat angles P-C4'-P energy: -97.083 tors. eta vs tors. theta energy: -236.955 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2482.091993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.091993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.030924 (E_RNA) where: Base-Base interactions energy: -1702.119 where: short stacking energy: -744.140 Base-Backbone interact. energy: -4.802 local terms energy: -779.110625 where: bonds (distance) C4'-P energy: -136.470 bonds (distance) P-C4' energy: -137.401 flat angles C4'-P-C4' energy: -173.225 flat angles P-C4'-P energy: -100.270 tors. eta vs tors. theta energy: -231.745 Dist. restrs. and SS energy: 3.939 (S_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: -2420.075728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.075728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.746975 (E_RNA) where: Base-Base interactions energy: -1699.222 where: short stacking energy: -680.849 Base-Backbone interact. energy: -0.770 local terms energy: -722.755628 where: bonds (distance) C4'-P energy: -124.529 bonds (distance) P-C4' energy: -130.741 flat angles C4'-P-C4' energy: -152.016 flat angles P-C4'-P energy: -100.608 tors. eta vs tors. theta energy: -214.861 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2369.451424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.451424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.097655 (E_RNA) where: Base-Base interactions energy: -1629.854 where: short stacking energy: -667.472 Base-Backbone interact. energy: -5.046 local terms energy: -738.197865 where: bonds (distance) C4'-P energy: -124.422 bonds (distance) P-C4' energy: -141.770 flat angles C4'-P-C4' energy: -163.519 flat angles P-C4'-P energy: -98.211 tors. eta vs tors. theta energy: -210.275 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2236.006865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.006865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.723184 (E_RNA) where: Base-Base interactions energy: -1539.444 where: short stacking energy: -638.747 Base-Backbone interact. energy: -1.732 local terms energy: -699.546727 where: bonds (distance) C4'-P energy: -130.505 bonds (distance) P-C4' energy: -134.147 flat angles C4'-P-C4' energy: -151.486 flat angles P-C4'-P energy: -95.713 tors. eta vs tors. theta energy: -187.696 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2050.342375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.342375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.735945 (E_RNA) where: Base-Base interactions energy: -1451.703 where: short stacking energy: -554.756 Base-Backbone interact. energy: -3.334 local terms energy: -599.699081 where: bonds (distance) C4'-P energy: -128.389 bonds (distance) P-C4' energy: -136.420 flat angles C4'-P-C4' energy: -112.299 flat angles P-C4'-P energy: -83.006 tors. eta vs tors. theta energy: -139.586 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2012.771343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.771343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.166987 (E_RNA) where: Base-Base interactions energy: -1402.548 where: short stacking energy: -573.681 Base-Backbone interact. energy: 1.742 local terms energy: -618.360367 where: bonds (distance) C4'-P energy: -105.049 bonds (distance) P-C4' energy: -125.102 flat angles C4'-P-C4' energy: -140.265 flat angles P-C4'-P energy: -91.507 tors. eta vs tors. theta energy: -156.438 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1937.529332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.529332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.436261 (E_RNA) where: Base-Base interactions energy: -1342.404 where: short stacking energy: -527.192 Base-Backbone interact. energy: -2.097 local terms energy: -599.935556 where: bonds (distance) C4'-P energy: -118.165 bonds (distance) P-C4' energy: -116.046 flat angles C4'-P-C4' energy: -137.052 flat angles P-C4'-P energy: -74.397 tors. eta vs tors. theta energy: -154.275 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2806.799428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.799428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.156922 (E_RNA) where: Base-Base interactions energy: -1966.326 where: short stacking energy: -831.228 Base-Backbone interact. energy: -4.842 local terms energy: -837.988681 where: bonds (distance) C4'-P energy: -149.442 bonds (distance) P-C4' energy: -154.975 flat angles C4'-P-C4' energy: -172.978 flat angles P-C4'-P energy: -113.044 tors. eta vs tors. theta energy: -247.550 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: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2790.085881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.085881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.548583 (E_RNA) where: Base-Base interactions energy: -1951.714 where: short stacking energy: -816.552 Base-Backbone interact. energy: -5.951 local terms energy: -835.883778 where: bonds (distance) C4'-P energy: -152.801 bonds (distance) P-C4' energy: -149.599 flat angles C4'-P-C4' energy: -178.665 flat angles P-C4'-P energy: -110.029 tors. eta vs tors. theta energy: -244.790 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2658.278343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.278343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.800002 (E_RNA) where: Base-Base interactions energy: -1836.730 where: short stacking energy: -774.494 Base-Backbone interact. energy: -5.747 local terms energy: -821.322801 where: bonds (distance) C4'-P energy: -132.040 bonds (distance) P-C4' energy: -150.987 flat angles C4'-P-C4' energy: -175.049 flat angles P-C4'-P energy: -118.305 tors. eta vs tors. theta energy: -244.943 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2518.305870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.305870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.283780 (E_RNA) where: Base-Base interactions energy: -1745.146 where: short stacking energy: -775.573 Base-Backbone interact. energy: -2.470 local terms energy: -775.667439 where: bonds (distance) C4'-P energy: -134.198 bonds (distance) P-C4' energy: -140.656 flat angles C4'-P-C4' energy: -171.489 flat angles P-C4'-P energy: -105.239 tors. eta vs tors. theta energy: -224.085 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2383.466029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.466029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.486174 (E_RNA) where: Base-Base interactions energy: -1633.004 where: short stacking energy: -639.222 Base-Backbone interact. energy: -4.939 local terms energy: -748.542770 where: bonds (distance) C4'-P energy: -131.045 bonds (distance) P-C4' energy: -144.813 flat angles C4'-P-C4' energy: -167.520 flat angles P-C4'-P energy: -105.409 tors. eta vs tors. theta energy: -199.755 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2322.272558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.272558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.501244 (E_RNA) where: Base-Base interactions energy: -1602.782 where: short stacking energy: -669.250 Base-Backbone interact. energy: -0.053 local terms energy: -724.666313 where: bonds (distance) C4'-P energy: -132.984 bonds (distance) P-C4' energy: -141.054 flat angles C4'-P-C4' energy: -153.541 flat angles P-C4'-P energy: -92.718 tors. eta vs tors. theta energy: -204.369 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2206.473382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.473382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.717591 (E_RNA) where: Base-Base interactions energy: -1520.826 where: short stacking energy: -624.473 Base-Backbone interact. energy: -1.034 local terms energy: -687.857201 where: bonds (distance) C4'-P energy: -137.756 bonds (distance) P-C4' energy: -141.827 flat angles C4'-P-C4' energy: -153.192 flat angles P-C4'-P energy: -79.006 tors. eta vs tors. theta energy: -176.076 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2106.146346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.146346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.565286 (E_RNA) where: Base-Base interactions energy: -1460.673 where: short stacking energy: -594.551 Base-Backbone interact. energy: -1.280 local terms energy: -648.612746 where: bonds (distance) C4'-P energy: -123.890 bonds (distance) P-C4' energy: -126.054 flat angles C4'-P-C4' energy: -144.072 flat angles P-C4'-P energy: -89.537 tors. eta vs tors. theta energy: -165.060 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1975.214600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.214600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.060837 (E_RNA) where: Base-Base interactions energy: -1378.363 where: short stacking energy: -526.728 Base-Backbone interact. energy: -0.337 local terms energy: -605.361475 where: bonds (distance) C4'-P energy: -110.238 bonds (distance) P-C4' energy: -132.270 flat angles C4'-P-C4' energy: -128.205 flat angles P-C4'-P energy: -88.590 tors. eta vs tors. theta energy: -146.059 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1998.993958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.993958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.757702 (E_RNA) where: Base-Base interactions energy: -1382.044 where: short stacking energy: -568.856 Base-Backbone interact. energy: -0.939 local terms energy: -624.774792 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -136.766 flat angles C4'-P-C4' energy: -139.180 flat angles P-C4'-P energy: -82.930 tors. eta vs tors. theta energy: -160.283 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2828.288353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.288353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.622499 (E_RNA) where: Base-Base interactions energy: -2007.909 where: short stacking energy: -838.989 Base-Backbone interact. energy: -2.861 local terms energy: -818.852163 where: bonds (distance) C4'-P energy: -136.715 bonds (distance) P-C4' energy: -156.481 flat angles C4'-P-C4' energy: -172.596 flat angles P-C4'-P energy: -106.122 tors. eta vs tors. theta energy: -246.938 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2738.082147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.082147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.655185 (E_RNA) where: Base-Base interactions energy: -1894.674 where: short stacking energy: -790.886 Base-Backbone interact. energy: -3.468 local terms energy: -844.513842 where: bonds (distance) C4'-P energy: -152.896 bonds (distance) P-C4' energy: -150.653 flat angles C4'-P-C4' energy: -171.983 flat angles P-C4'-P energy: -122.377 tors. eta vs tors. theta energy: -246.604 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2621.599354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.599354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.645243 (E_RNA) where: Base-Base interactions energy: -1819.882 where: short stacking energy: -774.212 Base-Backbone interact. energy: -4.818 local terms energy: -799.946092 where: bonds (distance) C4'-P energy: -143.169 bonds (distance) P-C4' energy: -143.609 flat angles C4'-P-C4' energy: -158.016 flat angles P-C4'-P energy: -113.051 tors. eta vs tors. theta energy: -242.101 Dist. restrs. and SS energy: 3.046 (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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2501.863706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.863706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.180314 (E_RNA) where: Base-Base interactions energy: -1729.223 where: short stacking energy: -728.748 Base-Backbone interact. energy: -6.066 local terms energy: -771.891172 where: bonds (distance) C4'-P energy: -135.309 bonds (distance) P-C4' energy: -144.434 flat angles C4'-P-C4' energy: -168.207 flat angles P-C4'-P energy: -107.435 tors. eta vs tors. theta energy: -216.506 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2423.553907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.553907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.222073 (E_RNA) where: Base-Base interactions energy: -1681.744 where: short stacking energy: -703.046 Base-Backbone interact. energy: 1.104 local terms energy: -746.582042 where: bonds (distance) C4'-P energy: -123.535 bonds (distance) P-C4' energy: -141.734 flat angles C4'-P-C4' energy: -159.934 flat angles P-C4'-P energy: -111.697 tors. eta vs tors. theta energy: -209.682 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2278.524327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.524327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.958319 (E_RNA) where: Base-Base interactions energy: -1563.995 where: short stacking energy: -649.660 Base-Backbone interact. energy: 1.168 local terms energy: -718.131671 where: bonds (distance) C4'-P energy: -131.753 bonds (distance) P-C4' energy: -136.780 flat angles C4'-P-C4' energy: -156.875 flat angles P-C4'-P energy: -103.116 tors. eta vs tors. theta energy: -189.609 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2190.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.406702 (E_RNA) where: Base-Base interactions energy: -1570.961 where: short stacking energy: -628.839 Base-Backbone interact. energy: -1.355 local terms energy: -623.090756 where: bonds (distance) C4'-P energy: -101.676 bonds (distance) P-C4' energy: -121.820 flat angles C4'-P-C4' energy: -142.229 flat angles P-C4'-P energy: -84.342 tors. eta vs tors. theta energy: -173.024 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2067.288666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.288666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.932564 (E_RNA) where: Base-Base interactions energy: -1462.895 where: short stacking energy: -585.991 Base-Backbone interact. energy: -2.389 local terms energy: -605.648139 where: bonds (distance) C4'-P energy: -118.306 bonds (distance) P-C4' energy: -126.326 flat angles C4'-P-C4' energy: -128.734 flat angles P-C4'-P energy: -79.769 tors. eta vs tors. theta energy: -152.512 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1979.280467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.280467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.682383 (E_RNA) where: Base-Base interactions energy: -1397.144 where: short stacking energy: -568.165 Base-Backbone interact. energy: 0.463 local terms energy: -588.000686 where: bonds (distance) C4'-P energy: -113.868 bonds (distance) P-C4' energy: -115.092 flat angles C4'-P-C4' energy: -114.507 flat angles P-C4'-P energy: -87.250 tors. eta vs tors. theta energy: -157.284 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1937.685001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.836736 (E_RNA) where: Base-Base interactions energy: -1359.549 where: short stacking energy: -550.777 Base-Backbone interact. energy: -2.262 local terms energy: -586.026197 where: bonds (distance) C4'-P energy: -104.372 bonds (distance) P-C4' energy: -104.893 flat angles C4'-P-C4' energy: -143.330 flat angles P-C4'-P energy: -88.921 tors. eta vs tors. theta energy: -144.510 Dist. restrs. and SS energy: 10.152 (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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2817.730643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.730643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.006023 (E_RNA) where: Base-Base interactions energy: -1968.594 where: short stacking energy: -815.962 Base-Backbone interact. energy: -1.879 local terms energy: -849.533183 where: bonds (distance) C4'-P energy: -146.927 bonds (distance) P-C4' energy: -165.832 flat angles C4'-P-C4' energy: -174.518 flat angles P-C4'-P energy: -118.376 tors. eta vs tors. theta energy: -243.880 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2729.163981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.163981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.206458 (E_RNA) where: Base-Base interactions energy: -1897.859 where: short stacking energy: -777.996 Base-Backbone interact. energy: -7.633 local terms energy: -825.714580 where: bonds (distance) C4'-P energy: -132.587 bonds (distance) P-C4' energy: -160.388 flat angles C4'-P-C4' energy: -167.055 flat angles P-C4'-P energy: -132.175 tors. eta vs tors. theta energy: -233.509 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2600.173656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.173656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.080261 (E_RNA) where: Base-Base interactions energy: -1803.363 where: short stacking energy: -769.767 Base-Backbone interact. energy: -3.013 local terms energy: -796.704530 where: bonds (distance) C4'-P energy: -141.936 bonds (distance) P-C4' energy: -145.965 flat angles C4'-P-C4' energy: -165.499 flat angles P-C4'-P energy: -108.988 tors. eta vs tors. theta energy: -234.317 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2496.113548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.113548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.075181 (E_RNA) where: Base-Base interactions energy: -1724.929 where: short stacking energy: -767.331 Base-Backbone interact. energy: -2.106 local terms energy: -775.039843 where: bonds (distance) C4'-P energy: -130.965 bonds (distance) P-C4' energy: -140.918 flat angles C4'-P-C4' energy: -164.525 flat angles P-C4'-P energy: -106.517 tors. eta vs tors. theta energy: -232.114 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2375.659387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.659387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.912599 (E_RNA) where: Base-Base interactions energy: -1663.566 where: short stacking energy: -706.470 Base-Backbone interact. energy: 2.212 local terms energy: -718.557778 where: bonds (distance) C4'-P energy: -130.637 bonds (distance) P-C4' energy: -134.488 flat angles C4'-P-C4' energy: -159.540 flat angles P-C4'-P energy: -103.276 tors. eta vs tors. theta energy: -190.616 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2372.087309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.087309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.377431 (E_RNA) where: Base-Base interactions energy: -1668.603 where: short stacking energy: -711.377 Base-Backbone interact. energy: -4.003 local terms energy: -704.771914 where: bonds (distance) C4'-P energy: -129.878 bonds (distance) P-C4' energy: -119.749 flat angles C4'-P-C4' energy: -154.647 flat angles P-C4'-P energy: -105.789 tors. eta vs tors. theta energy: -194.709 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2220.761948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.761948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.426303 (E_RNA) where: Base-Base interactions energy: -1557.403 where: short stacking energy: -649.624 Base-Backbone interact. energy: -2.784 local terms energy: -663.239801 where: bonds (distance) C4'-P energy: -117.909 bonds (distance) P-C4' energy: -119.476 flat angles C4'-P-C4' energy: -144.763 flat angles P-C4'-P energy: -93.462 tors. eta vs tors. theta energy: -187.629 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2106.583421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.583421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.392516 (E_RNA) where: Base-Base interactions energy: -1482.244 where: short stacking energy: -601.395 Base-Backbone interact. energy: 4.369 local terms energy: -631.518120 where: bonds (distance) C4'-P energy: -123.420 bonds (distance) P-C4' energy: -112.197 flat angles C4'-P-C4' energy: -146.190 flat angles P-C4'-P energy: -92.879 tors. eta vs tors. theta energy: -156.832 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1994.121653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.121653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.983427 (E_RNA) where: Base-Base interactions energy: -1372.437 where: short stacking energy: -537.450 Base-Backbone interact. energy: 1.425 local terms energy: -626.971293 where: bonds (distance) C4'-P energy: -117.652 bonds (distance) P-C4' energy: -131.750 flat angles C4'-P-C4' energy: -144.830 flat angles P-C4'-P energy: -91.656 tors. eta vs tors. theta energy: -141.084 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1921.091866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.091866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.180393 (E_RNA) where: Base-Base interactions energy: -1340.305 where: short stacking energy: -523.475 Base-Backbone interact. energy: 0.810 local terms energy: -586.685250 where: bonds (distance) C4'-P energy: -113.195 bonds (distance) P-C4' energy: -128.467 flat angles C4'-P-C4' energy: -145.231 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -128.721 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2806.330123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.330123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.624705 (E_RNA) where: Base-Base interactions energy: -1935.241 where: short stacking energy: -798.120 Base-Backbone interact. energy: -3.801 local terms energy: -868.582807 where: bonds (distance) C4'-P energy: -156.614 bonds (distance) P-C4' energy: -165.050 flat angles C4'-P-C4' energy: -165.032 flat angles P-C4'-P energy: -127.558 tors. eta vs tors. theta energy: -254.328 Dist. restrs. and SS energy: 1.295 (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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2734.958529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.958529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.686944 (E_RNA) where: Base-Base interactions energy: -1898.328 where: short stacking energy: -786.639 Base-Backbone interact. energy: -3.752 local terms energy: -834.607337 where: bonds (distance) C4'-P energy: -145.494 bonds (distance) P-C4' energy: -145.816 flat angles C4'-P-C4' energy: -179.575 flat angles P-C4'-P energy: -118.908 tors. eta vs tors. theta energy: -244.813 Dist. restrs. and SS energy: 1.728 (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: 359 Temperature: 1.000000 Total energy: -2587.969484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.969484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.394724 (E_RNA) where: Base-Base interactions energy: -1808.088 where: short stacking energy: -755.722 Base-Backbone interact. energy: -3.139 local terms energy: -781.167729 where: bonds (distance) C4'-P energy: -141.554 bonds (distance) P-C4' energy: -131.526 flat angles C4'-P-C4' energy: -168.601 flat angles P-C4'-P energy: -119.154 tors. eta vs tors. theta energy: -220.334 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2479.709044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.709044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.424781 (E_RNA) where: Base-Base interactions energy: -1715.596 where: short stacking energy: -712.755 Base-Backbone interact. energy: -1.309 local terms energy: -768.519964 where: bonds (distance) C4'-P energy: -142.173 bonds (distance) P-C4' energy: -155.528 flat angles C4'-P-C4' energy: -173.126 flat angles P-C4'-P energy: -86.415 tors. eta vs tors. theta energy: -211.278 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2365.789474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.859794 (E_RNA) where: Base-Base interactions energy: -1644.327 where: short stacking energy: -694.119 Base-Backbone interact. energy: -4.994 local terms energy: -720.538460 where: bonds (distance) C4'-P energy: -128.327 bonds (distance) P-C4' energy: -131.280 flat angles C4'-P-C4' energy: -156.704 flat angles P-C4'-P energy: -101.970 tors. eta vs tors. theta energy: -202.258 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2358.096660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.096660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.663277 (E_RNA) where: Base-Base interactions energy: -1644.450 where: short stacking energy: -705.199 Base-Backbone interact. energy: -0.200 local terms energy: -716.013160 where: bonds (distance) C4'-P energy: -140.575 bonds (distance) P-C4' energy: -123.651 flat angles C4'-P-C4' energy: -146.264 flat angles P-C4'-P energy: -101.889 tors. eta vs tors. theta energy: -203.635 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2252.971046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.971046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.623861 (E_RNA) where: Base-Base interactions energy: -1554.624 where: short stacking energy: -624.102 Base-Backbone interact. energy: -3.714 local terms energy: -697.286090 where: bonds (distance) C4'-P energy: -138.541 bonds (distance) P-C4' energy: -124.394 flat angles C4'-P-C4' energy: -153.658 flat angles P-C4'-P energy: -99.802 tors. eta vs tors. theta energy: -180.891 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2050.223404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.223404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.269218 (E_RNA) where: Base-Base interactions energy: -1424.553 where: short stacking energy: -610.702 Base-Backbone interact. energy: -4.191 local terms energy: -631.524360 where: bonds (distance) C4'-P energy: -117.215 bonds (distance) P-C4' energy: -122.582 flat angles C4'-P-C4' energy: -139.885 flat angles P-C4'-P energy: -81.451 tors. eta vs tors. theta energy: -170.392 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2051.101399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.101399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.148694 (E_RNA) where: Base-Base interactions energy: -1447.934 where: short stacking energy: -596.921 Base-Backbone interact. energy: -2.635 local terms energy: -604.579532 where: bonds (distance) C4'-P energy: -114.757 bonds (distance) P-C4' energy: -114.952 flat angles C4'-P-C4' energy: -125.158 flat angles P-C4'-P energy: -85.840 tors. eta vs tors. theta energy: -163.873 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1914.591683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.591683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.684644 (E_RNA) where: Base-Base interactions energy: -1363.868 where: short stacking energy: -510.499 Base-Backbone interact. energy: 0.205 local terms energy: -555.021779 where: bonds (distance) C4'-P energy: -102.126 bonds (distance) P-C4' energy: -126.980 flat angles C4'-P-C4' energy: -126.183 flat angles P-C4'-P energy: -64.029 tors. eta vs tors. theta energy: -135.705 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2826.758540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.758540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.290561 (E_RNA) where: Base-Base interactions energy: -1975.636 where: short stacking energy: -801.080 Base-Backbone interact. energy: -5.397 local terms energy: -848.257862 where: bonds (distance) C4'-P energy: -150.676 bonds (distance) P-C4' energy: -162.027 flat angles C4'-P-C4' energy: -177.036 flat angles P-C4'-P energy: -110.315 tors. eta vs tors. theta energy: -248.204 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2726.430609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.430609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.611153 (E_RNA) where: Base-Base interactions energy: -1889.492 where: short stacking energy: -784.602 Base-Backbone interact. energy: -5.714 local terms energy: -833.405417 where: bonds (distance) C4'-P energy: -136.384 bonds (distance) P-C4' energy: -159.171 flat angles C4'-P-C4' energy: -169.625 flat angles P-C4'-P energy: -128.308 tors. eta vs tors. theta energy: -239.917 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2567.209757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.209757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.681608 (E_RNA) where: Base-Base interactions energy: -1788.215 where: short stacking energy: -753.545 Base-Backbone interact. energy: -2.004 local terms energy: -779.462317 where: bonds (distance) C4'-P energy: -131.363 bonds (distance) P-C4' energy: -141.597 flat angles C4'-P-C4' energy: -169.383 flat angles P-C4'-P energy: -118.933 tors. eta vs tors. theta energy: -218.186 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2541.488237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.488237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.680460 (E_RNA) where: Base-Base interactions energy: -1775.491 where: short stacking energy: -735.160 Base-Backbone interact. energy: -3.359 local terms energy: -766.830149 where: bonds (distance) C4'-P energy: -116.096 bonds (distance) P-C4' energy: -136.067 flat angles C4'-P-C4' energy: -167.416 flat angles P-C4'-P energy: -119.947 tors. eta vs tors. theta energy: -227.304 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2324.154112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.154112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.149007 (E_RNA) where: Base-Base interactions energy: -1602.844 where: short stacking energy: -668.533 Base-Backbone interact. energy: -3.404 local terms energy: -721.900550 where: bonds (distance) C4'-P energy: -132.626 bonds (distance) P-C4' energy: -138.534 flat angles C4'-P-C4' energy: -146.698 flat angles P-C4'-P energy: -107.559 tors. eta vs tors. theta energy: -196.484 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2367.887451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.887451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.694372 (E_RNA) where: Base-Base interactions energy: -1651.557 where: short stacking energy: -672.667 Base-Backbone interact. energy: -2.741 local terms energy: -715.396466 where: bonds (distance) C4'-P energy: -126.673 bonds (distance) P-C4' energy: -124.335 flat angles C4'-P-C4' energy: -163.656 flat angles P-C4'-P energy: -100.920 tors. eta vs tors. theta energy: -199.812 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2266.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.468529 (E_RNA) where: Base-Base interactions energy: -1571.552 where: short stacking energy: -637.897 Base-Backbone interact. energy: -4.205 local terms energy: -694.712071 where: bonds (distance) C4'-P energy: -107.929 bonds (distance) P-C4' energy: -139.898 flat angles C4'-P-C4' energy: -151.997 flat angles P-C4'-P energy: -95.684 tors. eta vs tors. theta energy: -199.204 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2085.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.697284 (E_RNA) where: Base-Base interactions energy: -1498.941 where: short stacking energy: -600.008 Base-Backbone interact. energy: 4.320 local terms energy: -597.076420 where: bonds (distance) C4'-P energy: -129.346 bonds (distance) P-C4' energy: -113.832 flat angles C4'-P-C4' energy: -127.787 flat angles P-C4'-P energy: -65.509 tors. eta vs tors. theta energy: -160.602 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1969.635795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.635795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.868226 (E_RNA) where: Base-Base interactions energy: -1400.319 where: short stacking energy: -550.958 Base-Backbone interact. energy: 2.660 local terms energy: -580.209944 where: bonds (distance) C4'-P energy: -111.516 bonds (distance) P-C4' energy: -118.457 flat angles C4'-P-C4' energy: -136.067 flat angles P-C4'-P energy: -70.876 tors. eta vs tors. theta energy: -143.294 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1930.761658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.520598 (E_RNA) where: Base-Base interactions energy: -1361.479 where: short stacking energy: -550.499 Base-Backbone interact. energy: -1.026 local terms energy: -580.015867 where: bonds (distance) C4'-P energy: -112.393 bonds (distance) P-C4' energy: -127.655 flat angles C4'-P-C4' energy: -140.793 flat angles P-C4'-P energy: -57.745 tors. eta vs tors. theta energy: -141.430 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2821.470317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.470317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.674083 (E_RNA) where: Base-Base interactions energy: -1965.987 where: short stacking energy: -821.870 Base-Backbone interact. energy: -4.976 local terms energy: -854.711055 where: bonds (distance) C4'-P energy: -145.747 bonds (distance) P-C4' energy: -154.100 flat angles C4'-P-C4' energy: -181.200 flat angles P-C4'-P energy: -129.320 tors. eta vs tors. theta energy: -244.344 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2754.679501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.679501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.442684 (E_RNA) where: Base-Base interactions energy: -1932.322 where: short stacking energy: -812.118 Base-Backbone interact. energy: -4.533 local terms energy: -820.588172 where: bonds (distance) C4'-P energy: -151.585 bonds (distance) P-C4' energy: -142.422 flat angles C4'-P-C4' energy: -174.379 flat angles P-C4'-P energy: -116.766 tors. eta vs tors. theta energy: -235.436 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2608.469484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.469484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.858209 (E_RNA) where: Base-Base interactions energy: -1822.662 where: short stacking energy: -741.682 Base-Backbone interact. energy: -3.318 local terms energy: -784.877918 where: bonds (distance) C4'-P energy: -133.660 bonds (distance) P-C4' energy: -137.511 flat angles C4'-P-C4' energy: -165.117 flat angles P-C4'-P energy: -122.126 tors. eta vs tors. theta energy: -226.464 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2542.078100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.078100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.596268 (E_RNA) where: Base-Base interactions energy: -1749.113 where: short stacking energy: -741.329 Base-Backbone interact. energy: -0.294 local terms energy: -796.189283 where: bonds (distance) C4'-P energy: -149.519 bonds (distance) P-C4' energy: -140.641 flat angles C4'-P-C4' energy: -163.466 flat angles P-C4'-P energy: -116.926 tors. eta vs tors. theta energy: -225.639 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2388.061690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.061690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.867768 (E_RNA) where: Base-Base interactions energy: -1665.681 where: short stacking energy: -685.991 Base-Backbone interact. energy: -0.708 local terms energy: -724.478056 where: bonds (distance) C4'-P energy: -124.694 bonds (distance) P-C4' energy: -135.681 flat angles C4'-P-C4' energy: -161.917 flat angles P-C4'-P energy: -101.912 tors. eta vs tors. theta energy: -200.274 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2359.387341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.387341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.670618 (E_RNA) where: Base-Base interactions energy: -1663.204 where: short stacking energy: -705.228 Base-Backbone interact. energy: -3.378 local terms energy: -697.089009 where: bonds (distance) C4'-P energy: -112.735 bonds (distance) P-C4' energy: -123.457 flat angles C4'-P-C4' energy: -139.669 flat angles P-C4'-P energy: -112.918 tors. eta vs tors. theta energy: -208.310 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2235.485971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.485971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.938805 (E_RNA) where: Base-Base interactions energy: -1545.236 where: short stacking energy: -650.526 Base-Backbone interact. energy: -2.149 local terms energy: -691.553800 where: bonds (distance) C4'-P energy: -135.815 bonds (distance) P-C4' energy: -115.451 flat angles C4'-P-C4' energy: -155.289 flat angles P-C4'-P energy: -97.809 tors. eta vs tors. theta energy: -187.191 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2081.573711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.573711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.913444 (E_RNA) where: Base-Base interactions energy: -1479.868 where: short stacking energy: -596.254 Base-Backbone interact. energy: -0.247 local terms energy: -607.798880 where: bonds (distance) C4'-P energy: -127.970 bonds (distance) P-C4' energy: -124.003 flat angles C4'-P-C4' energy: -127.504 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -163.052 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2049.053045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.053045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.914303 (E_RNA) where: Base-Base interactions energy: -1428.202 where: short stacking energy: -558.683 Base-Backbone interact. energy: 0.036 local terms energy: -627.748259 where: bonds (distance) C4'-P energy: -120.201 bonds (distance) P-C4' energy: -120.906 flat angles C4'-P-C4' energy: -130.662 flat angles P-C4'-P energy: -100.585 tors. eta vs tors. theta energy: -155.394 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1937.664276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.664276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.202572 (E_RNA) where: Base-Base interactions energy: -1357.279 where: short stacking energy: -536.618 Base-Backbone interact. energy: -1.085 local terms energy: -588.838535 where: bonds (distance) C4'-P energy: -124.408 bonds (distance) P-C4' energy: -119.853 flat angles C4'-P-C4' energy: -135.152 flat angles P-C4'-P energy: -73.766 tors. eta vs tors. theta energy: -135.660 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2809.285321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.285321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.019315 (E_RNA) where: Base-Base interactions energy: -1966.668 where: short stacking energy: -785.377 Base-Backbone interact. energy: -6.417 local terms energy: -838.933521 where: bonds (distance) C4'-P energy: -153.129 bonds (distance) P-C4' energy: -162.923 flat angles C4'-P-C4' energy: -171.582 flat angles P-C4'-P energy: -116.452 tors. eta vs tors. theta energy: -234.848 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2710.675393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.675393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.801725 (E_RNA) where: Base-Base interactions energy: -1901.160 where: short stacking energy: -796.486 Base-Backbone interact. energy: -4.738 local terms energy: -808.903589 where: bonds (distance) C4'-P energy: -140.933 bonds (distance) P-C4' energy: -146.827 flat angles C4'-P-C4' energy: -168.475 flat angles P-C4'-P energy: -118.039 tors. eta vs tors. theta energy: -234.629 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2599.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.880788 (E_RNA) where: Base-Base interactions energy: -1789.647 where: short stacking energy: -754.557 Base-Backbone interact. energy: -3.294 local terms energy: -809.939833 where: bonds (distance) C4'-P energy: -140.541 bonds (distance) P-C4' energy: -146.539 flat angles C4'-P-C4' energy: -172.465 flat angles P-C4'-P energy: -115.839 tors. eta vs tors. theta energy: -234.557 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2494.841738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.841738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.687382 (E_RNA) where: Base-Base interactions energy: -1717.002 where: short stacking energy: -731.707 Base-Backbone interact. energy: -3.238 local terms energy: -780.446783 where: bonds (distance) C4'-P energy: -143.478 bonds (distance) P-C4' energy: -148.584 flat angles C4'-P-C4' energy: -173.875 flat angles P-C4'-P energy: -99.331 tors. eta vs tors. theta energy: -215.178 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2370.712204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.712204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.041107 (E_RNA) where: Base-Base interactions energy: -1623.827 where: short stacking energy: -695.842 Base-Backbone interact. energy: -3.130 local terms energy: -747.083501 where: bonds (distance) C4'-P energy: -139.371 bonds (distance) P-C4' energy: -130.603 flat angles C4'-P-C4' energy: -168.764 flat angles P-C4'-P energy: -99.576 tors. eta vs tors. theta energy: -208.770 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2336.664744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.664744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.049287 (E_RNA) where: Base-Base interactions energy: -1635.295 where: short stacking energy: -660.045 Base-Backbone interact. energy: -0.348 local terms energy: -704.405437 where: bonds (distance) C4'-P energy: -128.044 bonds (distance) P-C4' energy: -142.306 flat angles C4'-P-C4' energy: -144.700 flat angles P-C4'-P energy: -99.013 tors. eta vs tors. theta energy: -190.341 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2154.808974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.808974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.533288 (E_RNA) where: Base-Base interactions energy: -1513.463 where: short stacking energy: -608.014 Base-Backbone interact. energy: -1.098 local terms energy: -643.972166 where: bonds (distance) C4'-P energy: -130.608 bonds (distance) P-C4' energy: -127.336 flat angles C4'-P-C4' energy: -140.341 flat angles P-C4'-P energy: -78.676 tors. eta vs tors. theta energy: -167.010 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2181.247945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.247945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.965630 (E_RNA) where: Base-Base interactions energy: -1526.385 where: short stacking energy: -633.978 Base-Backbone interact. energy: -0.470 local terms energy: -658.110902 where: bonds (distance) C4'-P energy: -140.325 bonds (distance) P-C4' energy: -122.149 flat angles C4'-P-C4' energy: -140.631 flat angles P-C4'-P energy: -97.841 tors. eta vs tors. theta energy: -157.165 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2025.100354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.100354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.472332 (E_RNA) where: Base-Base interactions energy: -1421.084 where: short stacking energy: -580.062 Base-Backbone interact. energy: 1.623 local terms energy: -612.011958 where: bonds (distance) C4'-P energy: -109.591 bonds (distance) P-C4' energy: -103.921 flat angles C4'-P-C4' energy: -142.922 flat angles P-C4'-P energy: -92.147 tors. eta vs tors. theta energy: -163.431 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1893.616466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.616466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.547399 (E_RNA) where: Base-Base interactions energy: -1361.622 where: short stacking energy: -534.852 Base-Backbone interact. energy: 0.344 local terms energy: -537.268922 where: bonds (distance) C4'-P energy: -102.447 bonds (distance) P-C4' energy: -87.970 flat angles C4'-P-C4' energy: -130.807 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -147.310 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2797.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.129109 (E_RNA) where: Base-Base interactions energy: -1967.117 where: short stacking energy: -797.680 Base-Backbone interact. energy: -5.702 local terms energy: -827.310307 where: bonds (distance) C4'-P energy: -157.525 bonds (distance) P-C4' energy: -140.196 flat angles C4'-P-C4' energy: -189.266 flat angles P-C4'-P energy: -112.830 tors. eta vs tors. theta energy: -227.493 Dist. restrs. and SS energy: 2.579 (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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2721.987789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.987789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.135905 (E_RNA) where: Base-Base interactions energy: -1904.931 where: short stacking energy: -783.515 Base-Backbone interact. energy: -4.247 local terms energy: -815.957725 where: bonds (distance) C4'-P energy: -150.032 bonds (distance) P-C4' energy: -148.716 flat angles C4'-P-C4' energy: -174.845 flat angles P-C4'-P energy: -103.216 tors. eta vs tors. theta energy: -239.148 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2627.885422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.885422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.058778 (E_RNA) where: Base-Base interactions energy: -1858.603 where: short stacking energy: -772.119 Base-Backbone interact. energy: -3.787 local terms energy: -768.669120 where: bonds (distance) C4'-P energy: -140.482 bonds (distance) P-C4' energy: -134.725 flat angles C4'-P-C4' energy: -158.184 flat angles P-C4'-P energy: -106.707 tors. eta vs tors. theta energy: -228.572 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2491.791219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.791219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.345374 (E_RNA) where: Base-Base interactions energy: -1713.550 where: short stacking energy: -727.543 Base-Backbone interact. energy: -4.137 local terms energy: -776.658375 where: bonds (distance) C4'-P energy: -139.380 bonds (distance) P-C4' energy: -136.371 flat angles C4'-P-C4' energy: -167.311 flat angles P-C4'-P energy: -111.252 tors. eta vs tors. theta energy: -222.344 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2390.489106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.489106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.438946 (E_RNA) where: Base-Base interactions energy: -1647.414 where: short stacking energy: -710.671 Base-Backbone interact. energy: -1.517 local terms energy: -744.508614 where: bonds (distance) C4'-P energy: -159.809 bonds (distance) P-C4' energy: -128.705 flat angles C4'-P-C4' energy: -152.510 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -212.663 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2314.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.024908 (E_RNA) where: Base-Base interactions energy: -1634.400 where: short stacking energy: -657.073 Base-Backbone interact. energy: 3.617 local terms energy: -688.241931 where: bonds (distance) C4'-P energy: -115.160 bonds (distance) P-C4' energy: -141.096 flat angles C4'-P-C4' energy: -145.060 flat angles P-C4'-P energy: -96.922 tors. eta vs tors. theta energy: -190.004 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2188.776516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.776516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.415821 (E_RNA) where: Base-Base interactions energy: -1599.428 where: short stacking energy: -648.231 Base-Backbone interact. energy: 5.818 local terms energy: -597.805690 where: bonds (distance) C4'-P energy: -101.317 bonds (distance) P-C4' energy: -121.022 flat angles C4'-P-C4' energy: -144.927 flat angles P-C4'-P energy: -70.022 tors. eta vs tors. theta energy: -160.518 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2136.874876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.874876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.088430 (E_RNA) where: Base-Base interactions energy: -1524.150 where: short stacking energy: -633.453 Base-Backbone interact. energy: -0.715 local terms energy: -619.223542 where: bonds (distance) C4'-P energy: -113.722 bonds (distance) P-C4' energy: -112.878 flat angles C4'-P-C4' energy: -128.456 flat angles P-C4'-P energy: -98.454 tors. eta vs tors. theta energy: -165.714 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2056.283959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.283959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.940050 (E_RNA) where: Base-Base interactions energy: -1451.170 where: short stacking energy: -581.605 Base-Backbone interact. energy: -3.551 local terms energy: -606.218542 where: bonds (distance) C4'-P energy: -114.323 bonds (distance) P-C4' energy: -108.302 flat angles C4'-P-C4' energy: -123.248 flat angles P-C4'-P energy: -95.676 tors. eta vs tors. theta energy: -164.670 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1856.359894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.605230 (E_RNA) where: Base-Base interactions energy: -1288.736 where: short stacking energy: -526.282 Base-Backbone interact. energy: -1.973 local terms energy: -577.895350 where: bonds (distance) C4'-P energy: -120.338 bonds (distance) P-C4' energy: -111.928 flat angles C4'-P-C4' energy: -139.457 flat angles P-C4'-P energy: -77.248 tors. eta vs tors. theta energy: -128.924 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2787.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.574499 (E_RNA) where: Base-Base interactions energy: -1966.287 where: short stacking energy: -794.521 Base-Backbone interact. energy: -2.467 local terms energy: -819.820605 where: bonds (distance) C4'-P energy: -151.854 bonds (distance) P-C4' energy: -156.368 flat angles C4'-P-C4' energy: -169.536 flat angles P-C4'-P energy: -112.553 tors. eta vs tors. theta energy: -229.509 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2729.256599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.256599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.854800 (E_RNA) where: Base-Base interactions energy: -1901.467 where: short stacking energy: -790.298 Base-Backbone interact. energy: -2.860 local terms energy: -827.528559 where: bonds (distance) C4'-P energy: -145.013 bonds (distance) P-C4' energy: -158.391 flat angles C4'-P-C4' energy: -173.436 flat angles P-C4'-P energy: -112.078 tors. eta vs tors. theta energy: -238.611 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2622.520896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.520896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.999961 (E_RNA) where: Base-Base interactions energy: -1857.209 where: short stacking energy: -769.099 Base-Backbone interact. energy: -2.420 local terms energy: -765.371338 where: bonds (distance) C4'-P energy: -145.878 bonds (distance) P-C4' energy: -133.705 flat angles C4'-P-C4' energy: -164.064 flat angles P-C4'-P energy: -94.578 tors. eta vs tors. theta energy: -227.147 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2470.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.538885 (E_RNA) where: Base-Base interactions energy: -1720.943 where: short stacking energy: -736.923 Base-Backbone interact. energy: -2.593 local terms energy: -750.002476 where: bonds (distance) C4'-P energy: -124.505 bonds (distance) P-C4' energy: -127.304 flat angles C4'-P-C4' energy: -169.224 flat angles P-C4'-P energy: -111.095 tors. eta vs tors. theta energy: -217.876 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2392.703269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.703269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.523223 (E_RNA) where: Base-Base interactions energy: -1659.035 where: short stacking energy: -692.976 Base-Backbone interact. energy: -3.637 local terms energy: -732.850981 where: bonds (distance) C4'-P energy: -136.861 bonds (distance) P-C4' energy: -137.374 flat angles C4'-P-C4' energy: -158.810 flat angles P-C4'-P energy: -105.740 tors. eta vs tors. theta energy: -194.067 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2332.710014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.710014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.051688 (E_RNA) where: Base-Base interactions energy: -1640.347 where: short stacking energy: -675.049 Base-Backbone interact. energy: -3.574 local terms energy: -692.129963 where: bonds (distance) C4'-P energy: -124.441 bonds (distance) P-C4' energy: -142.157 flat angles C4'-P-C4' energy: -154.824 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -192.091 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: 364 Temperature: 1.200000 Total energy: -2265.294825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.294825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.727528 (E_RNA) where: Base-Base interactions energy: -1603.954 where: short stacking energy: -688.692 Base-Backbone interact. energy: -2.344 local terms energy: -663.430047 where: bonds (distance) C4'-P energy: -110.646 bonds (distance) P-C4' energy: -123.511 flat angles C4'-P-C4' energy: -155.186 flat angles P-C4'-P energy: -88.399 tors. eta vs tors. theta energy: -185.688 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2056.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.874261 (E_RNA) where: Base-Base interactions energy: -1426.782 where: short stacking energy: -573.524 Base-Backbone interact. energy: -2.886 local terms energy: -634.206136 where: bonds (distance) C4'-P energy: -118.559 bonds (distance) P-C4' energy: -136.795 flat angles C4'-P-C4' energy: -129.389 flat angles P-C4'-P energy: -89.494 tors. eta vs tors. theta energy: -159.970 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2060.148214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.148214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.313641 (E_RNA) where: Base-Base interactions energy: -1436.425 where: short stacking energy: -576.569 Base-Backbone interact. energy: -2.648 local terms energy: -624.240526 where: bonds (distance) C4'-P energy: -123.872 bonds (distance) P-C4' energy: -137.961 flat angles C4'-P-C4' energy: -128.403 flat angles P-C4'-P energy: -81.754 tors. eta vs tors. theta energy: -152.251 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1917.512204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.512204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.528412 (E_RNA) where: Base-Base interactions energy: -1338.052 where: short stacking energy: -527.341 Base-Backbone interact. energy: 1.542 local terms energy: -587.018429 where: bonds (distance) C4'-P energy: -121.315 bonds (distance) P-C4' energy: -113.664 flat angles C4'-P-C4' energy: -135.786 flat angles P-C4'-P energy: -81.573 tors. eta vs tors. theta energy: -134.680 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2787.116229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.116229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.902993 (E_RNA) where: Base-Base interactions energy: -1932.059 where: short stacking energy: -802.353 Base-Backbone interact. energy: -3.903 local terms energy: -853.941506 where: bonds (distance) C4'-P energy: -152.741 bonds (distance) P-C4' energy: -152.552 flat angles C4'-P-C4' energy: -187.207 flat angles P-C4'-P energy: -125.646 tors. eta vs tors. theta energy: -235.796 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2722.546767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.546767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.502631 (E_RNA) where: Base-Base interactions energy: -1881.780 where: short stacking energy: -796.405 Base-Backbone interact. energy: -3.618 local terms energy: -839.105302 where: bonds (distance) C4'-P energy: -155.298 bonds (distance) P-C4' energy: -155.193 flat angles C4'-P-C4' energy: -169.987 flat angles P-C4'-P energy: -119.452 tors. eta vs tors. theta energy: -239.175 Dist. restrs. and SS energy: 1.956 (S_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: 365 Temperature: 1.000000 Total energy: -2613.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.883668 (E_RNA) where: Base-Base interactions energy: -1816.983 where: short stacking energy: -768.403 Base-Backbone interact. energy: -4.925 local terms energy: -796.975617 where: bonds (distance) C4'-P energy: -125.049 bonds (distance) P-C4' energy: -150.106 flat angles C4'-P-C4' energy: -169.593 flat angles P-C4'-P energy: -119.760 tors. eta vs tors. theta energy: -232.467 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2495.089589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.089589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.599196 (E_RNA) where: Base-Base interactions energy: -1719.160 where: short stacking energy: -729.620 Base-Backbone interact. energy: -4.426 local terms energy: -773.013983 where: bonds (distance) C4'-P energy: -152.309 bonds (distance) P-C4' energy: -137.535 flat angles C4'-P-C4' energy: -161.675 flat angles P-C4'-P energy: -103.522 tors. eta vs tors. theta energy: -217.973 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2445.823686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.823686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.765433 (E_RNA) where: Base-Base interactions energy: -1704.329 where: short stacking energy: -728.739 Base-Backbone interact. energy: 5.174 local terms energy: -754.611168 where: bonds (distance) C4'-P energy: -137.066 bonds (distance) P-C4' energy: -143.338 flat angles C4'-P-C4' energy: -158.645 flat angles P-C4'-P energy: -100.281 tors. eta vs tors. theta energy: -215.282 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2280.854650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.854650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.607788 (E_RNA) where: Base-Base interactions energy: -1578.677 where: short stacking energy: -660.405 Base-Backbone interact. energy: 3.300 local terms energy: -712.230419 where: bonds (distance) C4'-P energy: -138.159 bonds (distance) P-C4' energy: -135.133 flat angles C4'-P-C4' energy: -158.912 flat angles P-C4'-P energy: -83.283 tors. eta vs tors. theta energy: -196.743 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2256.429685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.429685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.932314 (E_RNA) where: Base-Base interactions energy: -1584.269 where: short stacking energy: -677.797 Base-Backbone interact. energy: -3.376 local terms energy: -674.287319 where: bonds (distance) C4'-P energy: -117.970 bonds (distance) P-C4' energy: -129.135 flat angles C4'-P-C4' energy: -140.792 flat angles P-C4'-P energy: -88.510 tors. eta vs tors. theta energy: -197.879 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2101.479826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.479826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.130599 (E_RNA) where: Base-Base interactions energy: -1480.404 where: short stacking energy: -617.330 Base-Backbone interact. energy: -2.399 local terms energy: -625.327648 where: bonds (distance) C4'-P energy: -130.561 bonds (distance) P-C4' energy: -101.262 flat angles C4'-P-C4' energy: -150.419 flat angles P-C4'-P energy: -78.037 tors. eta vs tors. theta energy: -165.049 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2010.721254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.721254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.996500 (E_RNA) where: Base-Base interactions energy: -1381.011 where: short stacking energy: -576.486 Base-Backbone interact. energy: -0.946 local terms energy: -634.039125 where: bonds (distance) C4'-P energy: -126.471 bonds (distance) P-C4' energy: -134.292 flat angles C4'-P-C4' energy: -131.126 flat angles P-C4'-P energy: -90.518 tors. eta vs tors. theta energy: -151.633 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1924.061766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.061766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.195274 (E_RNA) where: Base-Base interactions energy: -1357.864 where: short stacking energy: -539.440 Base-Backbone interact. energy: 1.648 local terms energy: -573.978454 where: bonds (distance) C4'-P energy: -96.818 bonds (distance) P-C4' energy: -109.183 flat angles C4'-P-C4' energy: -142.073 flat angles P-C4'-P energy: -85.738 tors. eta vs tors. theta energy: -140.166 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2779.683711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.683711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.198727 (E_RNA) where: Base-Base interactions energy: -1927.942 where: short stacking energy: -825.880 Base-Backbone interact. energy: -4.498 local terms energy: -849.758933 where: bonds (distance) C4'-P energy: -152.396 bonds (distance) P-C4' energy: -146.284 flat angles C4'-P-C4' energy: -190.628 flat angles P-C4'-P energy: -119.281 tors. eta vs tors. theta energy: -241.170 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2708.265058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.265058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.690302 (E_RNA) where: Base-Base interactions energy: -1910.943 where: short stacking energy: -778.907 Base-Backbone interact. energy: -3.162 local terms energy: -798.584913 where: bonds (distance) C4'-P energy: -134.176 bonds (distance) P-C4' energy: -135.550 flat angles C4'-P-C4' energy: -170.980 flat angles P-C4'-P energy: -118.903 tors. eta vs tors. theta energy: -238.977 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2623.856875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.856875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.682625 (E_RNA) where: Base-Base interactions energy: -1846.207 where: short stacking energy: -779.855 Base-Backbone interact. energy: 2.599 local terms energy: -786.074286 where: bonds (distance) C4'-P energy: -132.534 bonds (distance) P-C4' energy: -147.924 flat angles C4'-P-C4' energy: -168.397 flat angles P-C4'-P energy: -117.327 tors. eta vs tors. theta energy: -219.893 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: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2507.210118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.210118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.704660 (E_RNA) where: Base-Base interactions energy: -1748.372 where: short stacking energy: -747.109 Base-Backbone interact. energy: -0.278 local terms energy: -761.054809 where: bonds (distance) C4'-P energy: -130.770 bonds (distance) P-C4' energy: -126.399 flat angles C4'-P-C4' energy: -164.209 flat angles P-C4'-P energy: -106.169 tors. eta vs tors. theta energy: -233.507 Dist. restrs. and SS energy: 2.495 (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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2394.874858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.707496 (E_RNA) where: Base-Base interactions energy: -1701.737 where: short stacking energy: -730.564 Base-Backbone interact. energy: -4.413 local terms energy: -692.557807 where: bonds (distance) C4'-P energy: -118.902 bonds (distance) P-C4' energy: -119.575 flat angles C4'-P-C4' energy: -138.706 flat angles P-C4'-P energy: -99.779 tors. eta vs tors. theta energy: -215.595 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2304.739710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.739710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.302460 (E_RNA) where: Base-Base interactions energy: -1597.417 where: short stacking energy: -645.183 Base-Backbone interact. energy: -3.892 local terms energy: -708.993516 where: bonds (distance) C4'-P energy: -137.334 bonds (distance) P-C4' energy: -134.414 flat angles C4'-P-C4' energy: -154.198 flat angles P-C4'-P energy: -87.163 tors. eta vs tors. theta energy: -195.884 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2211.896958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.896958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.862195 (E_RNA) where: Base-Base interactions energy: -1526.352 where: short stacking energy: -639.495 Base-Backbone interact. energy: -2.103 local terms energy: -687.406757 where: bonds (distance) C4'-P energy: -120.601 bonds (distance) P-C4' energy: -129.132 flat angles C4'-P-C4' energy: -135.984 flat angles P-C4'-P energy: -109.723 tors. eta vs tors. theta energy: -191.968 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2150.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.097780 (E_RNA) where: Base-Base interactions energy: -1486.824 where: short stacking energy: -608.024 Base-Backbone interact. energy: -0.329 local terms energy: -667.944723 where: bonds (distance) C4'-P energy: -115.247 bonds (distance) P-C4' energy: -126.602 flat angles C4'-P-C4' energy: -159.144 flat angles P-C4'-P energy: -95.547 tors. eta vs tors. theta energy: -171.405 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2006.051946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.051946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.561972 (E_RNA) where: Base-Base interactions energy: -1382.082 where: short stacking energy: -543.332 Base-Backbone interact. energy: -0.957 local terms energy: -629.523732 where: bonds (distance) C4'-P energy: -115.025 bonds (distance) P-C4' energy: -143.450 flat angles C4'-P-C4' energy: -127.893 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -154.912 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1894.860501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.860501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.187047 (E_RNA) where: Base-Base interactions energy: -1337.029 where: short stacking energy: -561.285 Base-Backbone interact. energy: 8.303 local terms energy: -575.460560 where: bonds (distance) C4'-P energy: -101.488 bonds (distance) P-C4' energy: -115.850 flat angles C4'-P-C4' energy: -139.273 flat angles P-C4'-P energy: -77.065 tors. eta vs tors. theta energy: -141.783 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2811.434121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.434121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.227877 (E_RNA) where: Base-Base interactions energy: -1960.038 where: short stacking energy: -812.718 Base-Backbone interact. energy: -5.387 local terms energy: -848.803363 where: bonds (distance) C4'-P energy: -140.818 bonds (distance) P-C4' energy: -161.753 flat angles C4'-P-C4' energy: -174.372 flat angles P-C4'-P energy: -127.796 tors. eta vs tors. theta energy: -244.065 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: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2733.623535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.623535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.606937 (E_RNA) where: Base-Base interactions energy: -1910.672 where: short stacking energy: -817.820 Base-Backbone interact. energy: -3.581 local terms energy: -823.353485 where: bonds (distance) C4'-P energy: -144.551 bonds (distance) P-C4' energy: -157.935 flat angles C4'-P-C4' energy: -170.760 flat angles P-C4'-P energy: -113.145 tors. eta vs tors. theta energy: -236.963 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2583.898563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.898563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.806992 (E_RNA) where: Base-Base interactions energy: -1801.543 where: short stacking energy: -751.036 Base-Backbone interact. energy: 0.136 local terms energy: -786.399641 where: bonds (distance) C4'-P energy: -144.961 bonds (distance) P-C4' energy: -143.138 flat angles C4'-P-C4' energy: -167.418 flat angles P-C4'-P energy: -115.454 tors. eta vs tors. theta energy: -215.428 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2521.251802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.251802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.020890 (E_RNA) where: Base-Base interactions energy: -1732.196 where: short stacking energy: -759.517 Base-Backbone interact. energy: -1.007 local terms energy: -789.818061 where: bonds (distance) C4'-P energy: -129.965 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -173.517 flat angles P-C4'-P energy: -111.521 tors. eta vs tors. theta energy: -236.046 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2377.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.051389 (E_RNA) where: Base-Base interactions energy: -1686.165 where: short stacking energy: -699.927 Base-Backbone interact. energy: -5.287 local terms energy: -687.599884 where: bonds (distance) C4'-P energy: -120.667 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -160.441 flat angles P-C4'-P energy: -88.598 tors. eta vs tors. theta energy: -195.558 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2293.339832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.339832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.882018 (E_RNA) where: Base-Base interactions energy: -1604.635 where: short stacking energy: -671.906 Base-Backbone interact. energy: -1.165 local terms energy: -693.082333 where: bonds (distance) C4'-P energy: -130.942 bonds (distance) P-C4' energy: -119.535 flat angles C4'-P-C4' energy: -157.792 flat angles P-C4'-P energy: -85.806 tors. eta vs tors. theta energy: -199.007 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2241.421709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.421709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.640800 (E_RNA) where: Base-Base interactions energy: -1578.338 where: short stacking energy: -664.111 Base-Backbone interact. energy: 2.476 local terms energy: -667.779238 where: bonds (distance) C4'-P energy: -112.568 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -139.068 flat angles P-C4'-P energy: -99.020 tors. eta vs tors. theta energy: -179.160 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2170.197607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.197607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.230509 (E_RNA) where: Base-Base interactions energy: -1524.208 where: short stacking energy: -629.609 Base-Backbone interact. energy: -1.066 local terms energy: -647.957026 where: bonds (distance) C4'-P energy: -103.717 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -140.958 flat angles P-C4'-P energy: -94.559 tors. eta vs tors. theta energy: -180.705 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1994.257559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.257559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.039023 (E_RNA) where: Base-Base interactions energy: -1422.614 where: short stacking energy: -563.687 Base-Backbone interact. energy: -1.282 local terms energy: -573.143649 where: bonds (distance) C4'-P energy: -106.199 bonds (distance) P-C4' energy: -124.629 flat angles C4'-P-C4' energy: -124.760 flat angles P-C4'-P energy: -81.980 tors. eta vs tors. theta energy: -135.575 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1922.350642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.350642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.533349 (E_RNA) where: Base-Base interactions energy: -1380.173 where: short stacking energy: -551.008 Base-Backbone interact. energy: 8.134 local terms energy: -553.494286 where: bonds (distance) C4'-P energy: -111.212 bonds (distance) P-C4' energy: -97.111 flat angles C4'-P-C4' energy: -122.625 flat angles P-C4'-P energy: -76.234 tors. eta vs tors. theta energy: -146.313 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2774.781139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.781139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.696900 (E_RNA) where: Base-Base interactions energy: -1920.061 where: short stacking energy: -824.126 Base-Backbone interact. energy: -5.708 local terms energy: -851.928000 where: bonds (distance) C4'-P energy: -153.864 bonds (distance) P-C4' energy: -158.424 flat angles C4'-P-C4' energy: -172.924 flat angles P-C4'-P energy: -121.884 tors. eta vs tors. theta energy: -244.832 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2751.613741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.613741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.765535 (E_RNA) where: Base-Base interactions energy: -1949.045 where: short stacking energy: -807.167 Base-Backbone interact. energy: -4.730 local terms energy: -800.990249 where: bonds (distance) C4'-P energy: -149.804 bonds (distance) P-C4' energy: -142.753 flat angles C4'-P-C4' energy: -167.116 flat angles P-C4'-P energy: -103.474 tors. eta vs tors. theta energy: -237.844 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2634.253191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.253191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.220868 (E_RNA) where: Base-Base interactions energy: -1832.664 where: short stacking energy: -745.278 Base-Backbone interact. energy: -0.032 local terms energy: -805.524842 where: bonds (distance) C4'-P energy: -132.278 bonds (distance) P-C4' energy: -155.247 flat angles C4'-P-C4' energy: -175.762 flat angles P-C4'-P energy: -127.675 tors. eta vs tors. theta energy: -214.563 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2538.247756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.247756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.079849 (E_RNA) where: Base-Base interactions energy: -1757.469 where: short stacking energy: -771.607 Base-Backbone interact. energy: -4.940 local terms energy: -779.670867 where: bonds (distance) C4'-P energy: -136.364 bonds (distance) P-C4' energy: -128.412 flat angles C4'-P-C4' energy: -167.690 flat angles P-C4'-P energy: -115.777 tors. eta vs tors. theta energy: -231.427 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2367.030927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.030927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.829388 (E_RNA) where: Base-Base interactions energy: -1622.327 where: short stacking energy: -688.407 Base-Backbone interact. energy: -0.670 local terms energy: -747.832651 where: bonds (distance) C4'-P energy: -128.280 bonds (distance) P-C4' energy: -130.083 flat angles C4'-P-C4' energy: -174.040 flat angles P-C4'-P energy: -108.727 tors. eta vs tors. theta energy: -206.702 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2282.970074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.970074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.179652 (E_RNA) where: Base-Base interactions energy: -1569.913 where: short stacking energy: -653.219 Base-Backbone interact. energy: -0.196 local terms energy: -715.070878 where: bonds (distance) C4'-P energy: -143.767 bonds (distance) P-C4' energy: -129.553 flat angles C4'-P-C4' energy: -143.929 flat angles P-C4'-P energy: -95.372 tors. eta vs tors. theta energy: -202.450 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2287.697889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.697889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.198207 (E_RNA) where: Base-Base interactions energy: -1624.335 where: short stacking energy: -680.003 Base-Backbone interact. energy: -0.788 local terms energy: -668.075397 where: bonds (distance) C4'-P energy: -126.715 bonds (distance) P-C4' energy: -121.493 flat angles C4'-P-C4' energy: -151.015 flat angles P-C4'-P energy: -84.902 tors. eta vs tors. theta energy: -183.950 Dist. restrs. and SS energy: 5.500 (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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2116.066989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.066989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.932062 (E_RNA) where: Base-Base interactions energy: -1477.363 where: short stacking energy: -594.170 Base-Backbone interact. energy: 8.058 local terms energy: -650.626577 where: bonds (distance) C4'-P energy: -115.709 bonds (distance) P-C4' energy: -123.358 flat angles C4'-P-C4' energy: -146.187 flat angles P-C4'-P energy: -91.406 tors. eta vs tors. theta energy: -173.967 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2090.356247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.867158 (E_RNA) where: Base-Base interactions energy: -1433.049 where: short stacking energy: -568.274 Base-Backbone interact. energy: -0.864 local terms energy: -659.954458 where: bonds (distance) C4'-P energy: -139.688 bonds (distance) P-C4' energy: -119.854 flat angles C4'-P-C4' energy: -160.430 flat angles P-C4'-P energy: -87.776 tors. eta vs tors. theta energy: -152.207 Dist. restrs. and SS energy: 3.511 (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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1930.003509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.003509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.274222 (E_RNA) where: Base-Base interactions energy: -1388.181 where: short stacking energy: -537.180 Base-Backbone interact. energy: 4.758 local terms energy: -550.851063 where: bonds (distance) C4'-P energy: -100.532 bonds (distance) P-C4' energy: -126.066 flat angles C4'-P-C4' energy: -120.848 flat angles P-C4'-P energy: -67.311 tors. eta vs tors. theta energy: -136.095 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2764.551405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.551405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.038377 (E_RNA) where: Base-Base interactions energy: -1937.225 where: short stacking energy: -830.500 Base-Backbone interact. energy: -5.302 local terms energy: -825.512102 where: bonds (distance) C4'-P energy: -144.754 bonds (distance) P-C4' energy: -145.556 flat angles C4'-P-C4' energy: -174.240 flat angles P-C4'-P energy: -114.000 tors. eta vs tors. theta energy: -246.962 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: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2732.715314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.715314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.362115 (E_RNA) where: Base-Base interactions energy: -1917.202 where: short stacking energy: -794.791 Base-Backbone interact. energy: -6.229 local terms energy: -811.931232 where: bonds (distance) C4'-P energy: -138.805 bonds (distance) P-C4' energy: -158.084 flat angles C4'-P-C4' energy: -168.360 flat angles P-C4'-P energy: -112.467 tors. eta vs tors. theta energy: -234.216 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2660.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.195690 (E_RNA) where: Base-Base interactions energy: -1859.484 where: short stacking energy: -783.933 Base-Backbone interact. energy: -2.923 local terms energy: -800.788220 where: bonds (distance) C4'-P energy: -133.881 bonds (distance) P-C4' energy: -152.927 flat angles C4'-P-C4' energy: -171.939 flat angles P-C4'-P energy: -111.797 tors. eta vs tors. theta energy: -230.245 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2470.127515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.127515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.430867 (E_RNA) where: Base-Base interactions energy: -1723.050 where: short stacking energy: -737.319 Base-Backbone interact. energy: -2.920 local terms energy: -748.460658 where: bonds (distance) C4'-P energy: -120.909 bonds (distance) P-C4' energy: -132.130 flat angles C4'-P-C4' energy: -166.944 flat angles P-C4'-P energy: -98.190 tors. eta vs tors. theta energy: -230.287 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2350.707492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.707492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.369397 (E_RNA) where: Base-Base interactions energy: -1622.697 where: short stacking energy: -691.833 Base-Backbone interact. energy: -3.184 local terms energy: -728.488697 where: bonds (distance) C4'-P energy: -136.975 bonds (distance) P-C4' energy: -132.883 flat angles C4'-P-C4' energy: -164.506 flat angles P-C4'-P energy: -83.348 tors. eta vs tors. theta energy: -210.777 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2311.499406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.499406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.332204 (E_RNA) where: Base-Base interactions energy: -1619.925 where: short stacking energy: -669.622 Base-Backbone interact. energy: 0.878 local terms energy: -695.285808 where: bonds (distance) C4'-P energy: -118.962 bonds (distance) P-C4' energy: -140.357 flat angles C4'-P-C4' energy: -151.177 flat angles P-C4'-P energy: -86.099 tors. eta vs tors. theta energy: -198.690 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2247.748082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.748082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.745796 (E_RNA) where: Base-Base interactions energy: -1564.111 where: short stacking energy: -631.654 Base-Backbone interact. energy: -0.388 local terms energy: -689.246836 where: bonds (distance) C4'-P energy: -140.108 bonds (distance) P-C4' energy: -116.401 flat angles C4'-P-C4' energy: -145.002 flat angles P-C4'-P energy: -89.095 tors. eta vs tors. theta energy: -198.641 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2136.929390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.929390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.044437 (E_RNA) where: Base-Base interactions energy: -1472.304 where: short stacking energy: -606.310 Base-Backbone interact. energy: -1.673 local terms energy: -666.067324 where: bonds (distance) C4'-P energy: -146.598 bonds (distance) P-C4' energy: -130.587 flat angles C4'-P-C4' energy: -139.080 flat angles P-C4'-P energy: -81.730 tors. eta vs tors. theta energy: -168.072 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2044.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.009985 (E_RNA) where: Base-Base interactions energy: -1430.372 where: short stacking energy: -578.289 Base-Backbone interact. energy: 3.033 local terms energy: -628.671116 where: bonds (distance) C4'-P energy: -119.597 bonds (distance) P-C4' energy: -120.661 flat angles C4'-P-C4' energy: -134.753 flat angles P-C4'-P energy: -86.338 tors. eta vs tors. theta energy: -167.322 Dist. restrs. and SS energy: 11.602 (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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1954.868926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.868926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.903579 (E_RNA) where: Base-Base interactions energy: -1373.384 where: short stacking energy: -542.503 Base-Backbone interact. energy: -1.039 local terms energy: -585.480763 where: bonds (distance) C4'-P energy: -105.434 bonds (distance) P-C4' energy: -105.401 flat angles C4'-P-C4' energy: -133.498 flat angles P-C4'-P energy: -92.526 tors. eta vs tors. theta energy: -148.622 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2811.817826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.817826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.621048 (E_RNA) where: Base-Base interactions energy: -1974.187 where: short stacking energy: -838.540 Base-Backbone interact. energy: -2.201 local terms energy: -838.232763 where: bonds (distance) C4'-P energy: -147.518 bonds (distance) P-C4' energy: -140.603 flat angles C4'-P-C4' energy: -181.037 flat angles P-C4'-P energy: -118.385 tors. eta vs tors. theta energy: -250.690 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2718.332438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.057956 (E_RNA) where: Base-Base interactions energy: -1904.839 where: short stacking energy: -777.585 Base-Backbone interact. energy: -3.300 local terms energy: -814.918982 where: bonds (distance) C4'-P energy: -148.367 bonds (distance) P-C4' energy: -140.608 flat angles C4'-P-C4' energy: -170.797 flat angles P-C4'-P energy: -114.487 tors. eta vs tors. theta energy: -240.660 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2654.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.430311 (E_RNA) where: Base-Base interactions energy: -1885.357 where: short stacking energy: -785.998 Base-Backbone interact. energy: -5.162 local terms energy: -766.912049 where: bonds (distance) C4'-P energy: -138.103 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -156.044 flat angles P-C4'-P energy: -109.668 tors. eta vs tors. theta energy: -232.478 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2505.022091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.022091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.947516 (E_RNA) where: Base-Base interactions energy: -1748.969 where: short stacking energy: -739.857 Base-Backbone interact. energy: -1.214 local terms energy: -757.764818 where: bonds (distance) C4'-P energy: -127.062 bonds (distance) P-C4' energy: -147.323 flat angles C4'-P-C4' energy: -159.184 flat angles P-C4'-P energy: -97.568 tors. eta vs tors. theta energy: -226.627 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2373.737199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.737199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.574969 (E_RNA) where: Base-Base interactions energy: -1656.376 where: short stacking energy: -700.804 Base-Backbone interact. energy: -1.822 local terms energy: -718.377488 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -136.824 flat angles C4'-P-C4' energy: -150.375 flat angles P-C4'-P energy: -106.567 tors. eta vs tors. theta energy: -192.299 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2304.687638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.687638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.196807 (E_RNA) where: Base-Base interactions energy: -1597.202 where: short stacking energy: -682.969 Base-Backbone interact. energy: -2.807 local terms energy: -708.187725 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -150.981 flat angles C4'-P-C4' energy: -133.292 flat angles P-C4'-P energy: -102.964 tors. eta vs tors. theta energy: -192.292 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2262.118163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.118163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.143168 (E_RNA) where: Base-Base interactions energy: -1565.149 where: short stacking energy: -636.719 Base-Backbone interact. energy: -2.814 local terms energy: -697.180110 where: bonds (distance) C4'-P energy: -128.913 bonds (distance) P-C4' energy: -141.809 flat angles C4'-P-C4' energy: -152.335 flat angles P-C4'-P energy: -79.152 tors. eta vs tors. theta energy: -194.971 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2118.621798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.621798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.612995 (E_RNA) where: Base-Base interactions energy: -1502.099 where: short stacking energy: -618.730 Base-Backbone interact. energy: 1.042 local terms energy: -620.555938 where: bonds (distance) C4'-P energy: -106.521 bonds (distance) P-C4' energy: -129.431 flat angles C4'-P-C4' energy: -141.865 flat angles P-C4'-P energy: -76.636 tors. eta vs tors. theta energy: -166.102 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2055.042650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.042650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.788485 (E_RNA) where: Base-Base interactions energy: -1445.101 where: short stacking energy: -585.584 Base-Backbone interact. energy: -3.630 local terms energy: -610.056651 where: bonds (distance) C4'-P energy: -115.606 bonds (distance) P-C4' energy: -122.244 flat angles C4'-P-C4' energy: -119.469 flat angles P-C4'-P energy: -95.686 tors. eta vs tors. theta energy: -157.051 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -2026.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.692893 (E_RNA) where: Base-Base interactions energy: -1406.516 where: short stacking energy: -528.458 Base-Backbone interact. energy: -1.908 local terms energy: -622.268770 where: bonds (distance) C4'-P energy: -118.671 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -122.524 flat angles P-C4'-P energy: -91.344 tors. eta vs tors. theta energy: -153.494 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2814.013480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.013480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.753689 (E_RNA) where: Base-Base interactions energy: -1986.028 where: short stacking energy: -830.162 Base-Backbone interact. energy: -4.613 local terms energy: -826.111979 where: bonds (distance) C4'-P energy: -158.957 bonds (distance) P-C4' energy: -149.182 flat angles C4'-P-C4' energy: -169.549 flat angles P-C4'-P energy: -112.410 tors. eta vs tors. theta energy: -236.014 Dist. restrs. and SS energy: 2.740 (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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2732.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.840140 (E_RNA) where: Base-Base interactions energy: -1902.227 where: short stacking energy: -816.442 Base-Backbone interact. energy: -2.443 local terms energy: -831.169697 where: bonds (distance) C4'-P energy: -148.359 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -191.844 flat angles P-C4'-P energy: -105.730 tors. eta vs tors. theta energy: -250.348 Dist. restrs. and SS energy: 3.464 (S_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: 371 Temperature: 1.000000 Total energy: -2644.517762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.517762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.927227 (E_RNA) where: Base-Base interactions energy: -1856.787 where: short stacking energy: -776.638 Base-Backbone interact. energy: -1.727 local terms energy: -791.413085 where: bonds (distance) C4'-P energy: -139.788 bonds (distance) P-C4' energy: -151.396 flat angles C4'-P-C4' energy: -167.720 flat angles P-C4'-P energy: -100.838 tors. eta vs tors. theta energy: -231.671 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2498.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.271619 (E_RNA) where: Base-Base interactions energy: -1728.394 where: short stacking energy: -746.900 Base-Backbone interact. energy: -3.895 local terms energy: -768.982340 where: bonds (distance) C4'-P energy: -131.216 bonds (distance) P-C4' energy: -136.666 flat angles C4'-P-C4' energy: -169.409 flat angles P-C4'-P energy: -98.931 tors. eta vs tors. theta energy: -232.760 Dist. restrs. and SS energy: 3.068 (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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2371.504930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.504930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.680279 (E_RNA) where: Base-Base interactions energy: -1624.316 where: short stacking energy: -674.767 Base-Backbone interact. energy: 2.122 local terms energy: -751.486386 where: bonds (distance) C4'-P energy: -135.391 bonds (distance) P-C4' energy: -155.060 flat angles C4'-P-C4' energy: -159.932 flat angles P-C4'-P energy: -106.992 tors. eta vs tors. theta energy: -194.111 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2281.776345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.776345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.538802 (E_RNA) where: Base-Base interactions energy: -1563.441 where: short stacking energy: -694.157 Base-Backbone interact. energy: -2.984 local terms energy: -719.113573 where: bonds (distance) C4'-P energy: -143.574 bonds (distance) P-C4' energy: -136.113 flat angles C4'-P-C4' energy: -149.402 flat angles P-C4'-P energy: -102.959 tors. eta vs tors. theta energy: -187.066 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2239.264085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.264085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.520446 (E_RNA) where: Base-Base interactions energy: -1552.907 where: short stacking energy: -653.641 Base-Backbone interact. energy: -1.033 local terms energy: -691.580822 where: bonds (distance) C4'-P energy: -130.268 bonds (distance) P-C4' energy: -133.474 flat angles C4'-P-C4' energy: -149.220 flat angles P-C4'-P energy: -91.088 tors. eta vs tors. theta energy: -187.530 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2107.882539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.882539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.850959 (E_RNA) where: Base-Base interactions energy: -1475.174 where: short stacking energy: -612.075 Base-Backbone interact. energy: -1.309 local terms energy: -636.367504 where: bonds (distance) C4'-P energy: -114.152 bonds (distance) P-C4' energy: -129.590 flat angles C4'-P-C4' energy: -141.722 flat angles P-C4'-P energy: -85.119 tors. eta vs tors. theta energy: -165.785 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2011.616359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.616359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.157903 (E_RNA) where: Base-Base interactions energy: -1424.430 where: short stacking energy: -574.072 Base-Backbone interact. energy: -4.942 local terms energy: -584.786036 where: bonds (distance) C4'-P energy: -98.394 bonds (distance) P-C4' energy: -104.770 flat angles C4'-P-C4' energy: -137.438 flat angles P-C4'-P energy: -91.965 tors. eta vs tors. theta energy: -152.219 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1895.420871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.420871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.290789 (E_RNA) where: Base-Base interactions energy: -1374.142 where: short stacking energy: -538.800 Base-Backbone interact. energy: -3.042 local terms energy: -525.106524 where: bonds (distance) C4'-P energy: -109.032 bonds (distance) P-C4' energy: -99.223 flat angles C4'-P-C4' energy: -119.745 flat angles P-C4'-P energy: -67.672 tors. eta vs tors. theta energy: -129.435 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2820.276735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.276735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.823226 (E_RNA) where: Base-Base interactions energy: -1962.002 where: short stacking energy: -829.209 Base-Backbone interact. energy: -7.231 local terms energy: -854.590076 where: bonds (distance) C4'-P energy: -151.775 bonds (distance) P-C4' energy: -141.388 flat angles C4'-P-C4' energy: -179.898 flat angles P-C4'-P energy: -124.703 tors. eta vs tors. theta energy: -256.825 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2754.699854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.699854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.627600 (E_RNA) where: Base-Base interactions energy: -1907.859 where: short stacking energy: -779.573 Base-Backbone interact. energy: -3.745 local terms energy: -845.023321 where: bonds (distance) C4'-P energy: -150.529 bonds (distance) P-C4' energy: -157.255 flat angles C4'-P-C4' energy: -172.614 flat angles P-C4'-P energy: -125.442 tors. eta vs tors. theta energy: -239.183 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2611.642552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.642552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.719639 (E_RNA) where: Base-Base interactions energy: -1821.600 where: short stacking energy: -747.900 Base-Backbone interact. energy: -0.937 local terms energy: -794.182884 where: bonds (distance) C4'-P energy: -147.385 bonds (distance) P-C4' energy: -131.875 flat angles C4'-P-C4' energy: -169.244 flat angles P-C4'-P energy: -114.175 tors. eta vs tors. theta energy: -231.503 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2513.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.862761 (E_RNA) where: Base-Base interactions energy: -1764.153 where: short stacking energy: -764.108 Base-Backbone interact. energy: -3.819 local terms energy: -748.890002 where: bonds (distance) C4'-P energy: -124.021 bonds (distance) P-C4' energy: -139.233 flat angles C4'-P-C4' energy: -167.118 flat angles P-C4'-P energy: -92.308 tors. eta vs tors. theta energy: -226.210 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2416.383308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.383308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.522411 (E_RNA) where: Base-Base interactions energy: -1658.944 where: short stacking energy: -670.209 Base-Backbone interact. energy: -2.261 local terms energy: -758.316821 where: bonds (distance) C4'-P energy: -136.834 bonds (distance) P-C4' energy: -154.677 flat angles C4'-P-C4' energy: -148.914 flat angles P-C4'-P energy: -118.616 tors. eta vs tors. theta energy: -199.276 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2302.664445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.664445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.208053 (E_RNA) where: Base-Base interactions energy: -1620.472 where: short stacking energy: -661.519 Base-Backbone interact. energy: -2.224 local terms energy: -683.512319 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -134.490 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -104.788 tors. eta vs tors. theta energy: -189.033 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2270.516209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.516209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.811404 (E_RNA) where: Base-Base interactions energy: -1592.210 where: short stacking energy: -663.767 Base-Backbone interact. energy: -2.480 local terms energy: -683.121851 where: bonds (distance) C4'-P energy: -111.325 bonds (distance) P-C4' energy: -136.284 flat angles C4'-P-C4' energy: -152.032 flat angles P-C4'-P energy: -89.987 tors. eta vs tors. theta energy: -193.495 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2143.929553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.929553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.130816 (E_RNA) where: Base-Base interactions energy: -1516.434 where: short stacking energy: -633.238 Base-Backbone interact. energy: -0.273 local terms energy: -630.423764 where: bonds (distance) C4'-P energy: -124.094 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -148.695 flat angles P-C4'-P energy: -78.192 tors. eta vs tors. theta energy: -169.326 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2051.457462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.457462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.635758 (E_RNA) where: Base-Base interactions energy: -1479.818 where: short stacking energy: -580.534 Base-Backbone interact. energy: -2.319 local terms energy: -573.498963 where: bonds (distance) C4'-P energy: -109.088 bonds (distance) P-C4' energy: -109.216 flat angles C4'-P-C4' energy: -131.526 flat angles P-C4'-P energy: -70.920 tors. eta vs tors. theta energy: -152.750 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1956.776641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.776641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.542971 (E_RNA) where: Base-Base interactions energy: -1380.787 where: short stacking energy: -519.037 Base-Backbone interact. energy: -0.892 local terms energy: -578.864259 where: bonds (distance) C4'-P energy: -113.158 bonds (distance) P-C4' energy: -116.706 flat angles C4'-P-C4' energy: -136.486 flat angles P-C4'-P energy: -69.369 tors. eta vs tors. theta energy: -143.146 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2770.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.887448 (E_RNA) where: Base-Base interactions energy: -1944.738 where: short stacking energy: -822.614 Base-Backbone interact. energy: 0.618 local terms energy: -828.767582 where: bonds (distance) C4'-P energy: -138.536 bonds (distance) P-C4' energy: -149.286 flat angles C4'-P-C4' energy: -173.957 flat angles P-C4'-P energy: -128.548 tors. eta vs tors. theta energy: -238.440 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2745.543295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.543295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.804392 (E_RNA) where: Base-Base interactions energy: -1929.817 where: short stacking energy: -823.492 Base-Backbone interact. energy: -3.363 local terms energy: -815.624382 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -160.742 flat angles C4'-P-C4' energy: -171.297 flat angles P-C4'-P energy: -115.871 tors. eta vs tors. theta energy: -244.346 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2603.737011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.737011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.874014 (E_RNA) where: Base-Base interactions energy: -1782.652 where: short stacking energy: -753.548 Base-Backbone interact. energy: -2.625 local terms energy: -822.596317 where: bonds (distance) C4'-P energy: -153.212 bonds (distance) P-C4' energy: -141.927 flat angles C4'-P-C4' energy: -165.931 flat angles P-C4'-P energy: -121.423 tors. eta vs tors. theta energy: -240.102 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2562.150686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.150686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.672206 (E_RNA) where: Base-Base interactions energy: -1779.511 where: short stacking energy: -767.959 Base-Backbone interact. energy: -0.884 local terms energy: -784.276634 where: bonds (distance) C4'-P energy: -129.202 bonds (distance) P-C4' energy: -145.867 flat angles C4'-P-C4' energy: -172.022 flat angles P-C4'-P energy: -108.429 tors. eta vs tors. theta energy: -228.756 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2411.322388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.322388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.625387 (E_RNA) where: Base-Base interactions energy: -1678.827 where: short stacking energy: -709.050 Base-Backbone interact. energy: -3.427 local terms energy: -733.371629 where: bonds (distance) C4'-P energy: -131.981 bonds (distance) P-C4' energy: -118.357 flat angles C4'-P-C4' energy: -162.003 flat angles P-C4'-P energy: -108.784 tors. eta vs tors. theta energy: -212.247 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2279.610014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.610014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.103368 (E_RNA) where: Base-Base interactions energy: -1585.050 where: short stacking energy: -639.440 Base-Backbone interact. energy: -2.041 local terms energy: -699.012064 where: bonds (distance) C4'-P energy: -132.237 bonds (distance) P-C4' energy: -136.486 flat angles C4'-P-C4' energy: -162.448 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -174.487 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2276.151946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.151946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.989613 (E_RNA) where: Base-Base interactions energy: -1567.941 where: short stacking energy: -635.402 Base-Backbone interact. energy: -0.138 local terms energy: -711.911123 where: bonds (distance) C4'-P energy: -141.653 bonds (distance) P-C4' energy: -127.221 flat angles C4'-P-C4' energy: -145.169 flat angles P-C4'-P energy: -100.702 tors. eta vs tors. theta energy: -197.166 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2104.058645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.058645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.397253 (E_RNA) where: Base-Base interactions energy: -1463.714 where: short stacking energy: -580.602 Base-Backbone interact. energy: -2.851 local terms energy: -646.833104 where: bonds (distance) C4'-P energy: -100.249 bonds (distance) P-C4' energy: -129.995 flat angles C4'-P-C4' energy: -152.386 flat angles P-C4'-P energy: -92.472 tors. eta vs tors. theta energy: -171.731 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2055.159975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.159975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.195853 (E_RNA) where: Base-Base interactions energy: -1442.276 where: short stacking energy: -574.852 Base-Backbone interact. energy: 5.594 local terms energy: -621.514014 where: bonds (distance) C4'-P energy: -128.721 bonds (distance) P-C4' energy: -107.735 flat angles C4'-P-C4' energy: -130.009 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -170.062 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1983.752566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.752566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.591481 (E_RNA) where: Base-Base interactions energy: -1400.004 where: short stacking energy: -563.503 Base-Backbone interact. energy: -3.291 local terms energy: -589.296490 where: bonds (distance) C4'-P energy: -114.184 bonds (distance) P-C4' energy: -106.120 flat angles C4'-P-C4' energy: -137.214 flat angles P-C4'-P energy: -78.181 tors. eta vs tors. theta energy: -153.598 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2817.247062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.247062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.763973 (E_RNA) where: Base-Base interactions energy: -1966.262 where: short stacking energy: -809.442 Base-Backbone interact. energy: -6.761 local terms energy: -846.741162 where: bonds (distance) C4'-P energy: -133.374 bonds (distance) P-C4' energy: -164.492 flat angles C4'-P-C4' energy: -179.402 flat angles P-C4'-P energy: -126.082 tors. eta vs tors. theta energy: -243.390 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2752.916564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.916564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.953366 (E_RNA) where: Base-Base interactions energy: -1955.503 where: short stacking energy: -817.597 Base-Backbone interact. energy: -5.895 local terms energy: -794.556242 where: bonds (distance) C4'-P energy: -149.011 bonds (distance) P-C4' energy: -129.027 flat angles C4'-P-C4' energy: -159.549 flat angles P-C4'-P energy: -111.654 tors. eta vs tors. theta energy: -245.314 Dist. restrs. and SS energy: 3.037 (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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2627.118723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.118723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.113023 (E_RNA) where: Base-Base interactions energy: -1825.971 where: short stacking energy: -767.307 Base-Backbone interact. energy: -2.298 local terms energy: -803.843813 where: bonds (distance) C4'-P energy: -140.176 bonds (distance) P-C4' energy: -146.275 flat angles C4'-P-C4' energy: -170.934 flat angles P-C4'-P energy: -109.135 tors. eta vs tors. theta energy: -237.324 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2525.875199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.875199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.218776 (E_RNA) where: Base-Base interactions energy: -1732.989 where: short stacking energy: -761.666 Base-Backbone interact. energy: -5.898 local terms energy: -789.331293 where: bonds (distance) C4'-P energy: -140.780 bonds (distance) P-C4' energy: -138.641 flat angles C4'-P-C4' energy: -158.188 flat angles P-C4'-P energy: -115.954 tors. eta vs tors. theta energy: -235.768 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2394.828368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.828368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.273054 (E_RNA) where: Base-Base interactions energy: -1704.272 where: short stacking energy: -724.002 Base-Backbone interact. energy: 3.247 local terms energy: -696.247797 where: bonds (distance) C4'-P energy: -127.724 bonds (distance) P-C4' energy: -131.817 flat angles C4'-P-C4' energy: -158.762 flat angles P-C4'-P energy: -77.046 tors. eta vs tors. theta energy: -200.899 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2300.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.572141 (E_RNA) where: Base-Base interactions energy: -1588.432 where: short stacking energy: -685.977 Base-Backbone interact. energy: -2.364 local terms energy: -714.776303 where: bonds (distance) C4'-P energy: -123.813 bonds (distance) P-C4' energy: -135.923 flat angles C4'-P-C4' energy: -148.336 flat angles P-C4'-P energy: -106.919 tors. eta vs tors. theta energy: -199.786 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2240.416998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.416998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.431528 (E_RNA) where: Base-Base interactions energy: -1549.314 where: short stacking energy: -624.756 Base-Backbone interact. energy: -0.424 local terms energy: -692.693013 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -132.111 flat angles C4'-P-C4' energy: -151.915 flat angles P-C4'-P energy: -88.943 tors. eta vs tors. theta energy: -192.221 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2130.567952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.567952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.900193 (E_RNA) where: Base-Base interactions energy: -1474.948 where: short stacking energy: -596.699 Base-Backbone interact. energy: -1.251 local terms energy: -662.701229 where: bonds (distance) C4'-P energy: -117.788 bonds (distance) P-C4' energy: -128.804 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -95.696 tors. eta vs tors. theta energy: -172.707 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1995.530072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.530072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.889254 (E_RNA) where: Base-Base interactions energy: -1389.128 where: short stacking energy: -558.685 Base-Backbone interact. energy: 0.307 local terms energy: -613.068116 where: bonds (distance) C4'-P energy: -131.638 bonds (distance) P-C4' energy: -119.215 flat angles C4'-P-C4' energy: -136.144 flat angles P-C4'-P energy: -77.310 tors. eta vs tors. theta energy: -148.761 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1920.312570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.312570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.181546 (E_RNA) where: Base-Base interactions energy: -1364.824 where: short stacking energy: -540.829 Base-Backbone interact. energy: 0.331 local terms energy: -559.689417 where: bonds (distance) C4'-P energy: -110.864 bonds (distance) P-C4' energy: -112.250 flat angles C4'-P-C4' energy: -131.982 flat angles P-C4'-P energy: -60.073 tors. eta vs tors. theta energy: -144.521 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2790.470607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.470607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.922840 (E_RNA) where: Base-Base interactions energy: -1938.398 where: short stacking energy: -809.248 Base-Backbone interact. energy: -0.258 local terms energy: -853.267511 where: bonds (distance) C4'-P energy: -151.067 bonds (distance) P-C4' energy: -150.035 flat angles C4'-P-C4' energy: -188.114 flat angles P-C4'-P energy: -119.852 tors. eta vs tors. theta energy: -244.200 Dist. restrs. and SS energy: 1.452 (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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2731.728943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.838519 (E_RNA) where: Base-Base interactions energy: -1907.045 where: short stacking energy: -804.730 Base-Backbone interact. energy: -5.967 local terms energy: -820.826324 where: bonds (distance) C4'-P energy: -142.180 bonds (distance) P-C4' energy: -142.111 flat angles C4'-P-C4' energy: -172.372 flat angles P-C4'-P energy: -124.009 tors. eta vs tors. theta energy: -240.155 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2648.269787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.269787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.702644 (E_RNA) where: Base-Base interactions energy: -1840.793 where: short stacking energy: -750.704 Base-Backbone interact. energy: -0.598 local terms energy: -813.311563 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -148.245 flat angles C4'-P-C4' energy: -183.842 flat angles P-C4'-P energy: -122.890 tors. eta vs tors. theta energy: -227.539 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2515.960956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.960956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.597054 (E_RNA) where: Base-Base interactions energy: -1727.604 where: short stacking energy: -722.058 Base-Backbone interact. energy: -3.185 local terms energy: -787.807658 where: bonds (distance) C4'-P energy: -140.397 bonds (distance) P-C4' energy: -148.148 flat angles C4'-P-C4' energy: -167.039 flat angles P-C4'-P energy: -109.200 tors. eta vs tors. theta energy: -223.024 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2393.712259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.712259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.423694 (E_RNA) where: Base-Base interactions energy: -1654.743 where: short stacking energy: -701.252 Base-Backbone interact. energy: 1.112 local terms energy: -742.792611 where: bonds (distance) C4'-P energy: -135.133 bonds (distance) P-C4' energy: -124.562 flat angles C4'-P-C4' energy: -165.021 flat angles P-C4'-P energy: -104.915 tors. eta vs tors. theta energy: -213.161 Dist. restrs. and SS energy: 2.711 (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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2292.439949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.439949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.294830 (E_RNA) where: Base-Base interactions energy: -1612.211 where: short stacking energy: -701.014 Base-Backbone interact. energy: -2.317 local terms energy: -683.767355 where: bonds (distance) C4'-P energy: -129.785 bonds (distance) P-C4' energy: -116.201 flat angles C4'-P-C4' energy: -149.631 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -202.545 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2247.505111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.505111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.214237 (E_RNA) where: Base-Base interactions energy: -1575.622 where: short stacking energy: -672.790 Base-Backbone interact. energy: -2.601 local terms energy: -677.991716 where: bonds (distance) C4'-P energy: -126.405 bonds (distance) P-C4' energy: -133.464 flat angles C4'-P-C4' energy: -133.704 flat angles P-C4'-P energy: -94.316 tors. eta vs tors. theta energy: -190.103 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2121.302821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.302821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.685292 (E_RNA) where: Base-Base interactions energy: -1482.337 where: short stacking energy: -618.668 Base-Backbone interact. energy: -2.552 local terms energy: -640.796533 where: bonds (distance) C4'-P energy: -121.528 bonds (distance) P-C4' energy: -108.887 flat angles C4'-P-C4' energy: -139.690 flat angles P-C4'-P energy: -98.114 tors. eta vs tors. theta energy: -172.577 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1998.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.455718 (E_RNA) where: Base-Base interactions energy: -1399.049 where: short stacking energy: -557.214 Base-Backbone interact. energy: 3.039 local terms energy: -606.445619 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -135.193 flat angles C4'-P-C4' energy: -130.040 flat angles P-C4'-P energy: -88.220 tors. eta vs tors. theta energy: -141.239 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1945.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.454011 (E_RNA) where: Base-Base interactions energy: -1375.691 where: short stacking energy: -558.039 Base-Backbone interact. energy: 3.319 local terms energy: -583.082350 where: bonds (distance) C4'-P energy: -113.355 bonds (distance) P-C4' energy: -120.174 flat angles C4'-P-C4' energy: -126.390 flat angles P-C4'-P energy: -69.355 tors. eta vs tors. theta energy: -153.809 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2784.279024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.279024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.105318 (E_RNA) where: Base-Base interactions energy: -1934.808 where: short stacking energy: -829.107 Base-Backbone interact. energy: -4.801 local terms energy: -848.496161 where: bonds (distance) C4'-P energy: -163.110 bonds (distance) P-C4' energy: -152.282 flat angles C4'-P-C4' energy: -168.179 flat angles P-C4'-P energy: -114.070 tors. eta vs tors. theta energy: -250.855 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2733.442128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.442128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.859968 (E_RNA) where: Base-Base interactions energy: -1893.438 where: short stacking energy: -790.134 Base-Backbone interact. energy: -1.149 local terms energy: -840.273353 where: bonds (distance) C4'-P energy: -147.568 bonds (distance) P-C4' energy: -165.231 flat angles C4'-P-C4' energy: -175.231 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -244.339 Dist. restrs. and SS energy: 1.418 (S_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: 376 Temperature: 1.000000 Total energy: -2627.299740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.299740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.880325 (E_RNA) where: Base-Base interactions energy: -1835.783 where: short stacking energy: -772.684 Base-Backbone interact. energy: -1.257 local terms energy: -796.840490 where: bonds (distance) C4'-P energy: -152.236 bonds (distance) P-C4' energy: -142.973 flat angles C4'-P-C4' energy: -165.325 flat angles P-C4'-P energy: -116.987 tors. eta vs tors. theta energy: -219.319 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: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2459.671323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.671323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.374006 (E_RNA) where: Base-Base interactions energy: -1706.047 where: short stacking energy: -708.385 Base-Backbone interact. energy: -0.843 local terms energy: -755.484559 where: bonds (distance) C4'-P energy: -143.573 bonds (distance) P-C4' energy: -142.979 flat angles C4'-P-C4' energy: -152.411 flat angles P-C4'-P energy: -109.410 tors. eta vs tors. theta energy: -207.112 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2459.535103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.535103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.826640 (E_RNA) where: Base-Base interactions energy: -1702.170 where: short stacking energy: -699.479 Base-Backbone interact. energy: -4.175 local terms energy: -756.481629 where: bonds (distance) C4'-P energy: -120.069 bonds (distance) P-C4' energy: -131.891 flat angles C4'-P-C4' energy: -154.262 flat angles P-C4'-P energy: -128.668 tors. eta vs tors. theta energy: -221.592 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2314.718324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.718324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.353203 (E_RNA) where: Base-Base interactions energy: -1632.839 where: short stacking energy: -661.042 Base-Backbone interact. energy: -1.981 local terms energy: -684.532590 where: bonds (distance) C4'-P energy: -116.401 bonds (distance) P-C4' energy: -131.315 flat angles C4'-P-C4' energy: -148.918 flat angles P-C4'-P energy: -89.293 tors. eta vs tors. theta energy: -198.607 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2218.744996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.744996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.597013 (E_RNA) where: Base-Base interactions energy: -1543.290 where: short stacking energy: -643.897 Base-Backbone interact. energy: -1.955 local terms energy: -680.352046 where: bonds (distance) C4'-P energy: -134.570 bonds (distance) P-C4' energy: -116.730 flat angles C4'-P-C4' energy: -152.054 flat angles P-C4'-P energy: -88.320 tors. eta vs tors. theta energy: -188.679 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2113.014806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.014806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.960693 (E_RNA) where: Base-Base interactions energy: -1468.886 where: short stacking energy: -606.004 Base-Backbone interact. energy: -3.607 local terms energy: -644.467001 where: bonds (distance) C4'-P energy: -114.496 bonds (distance) P-C4' energy: -130.809 flat angles C4'-P-C4' energy: -154.828 flat angles P-C4'-P energy: -79.550 tors. eta vs tors. theta energy: -164.784 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2023.795560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.795560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.772356 (E_RNA) where: Base-Base interactions energy: -1392.239 where: short stacking energy: -544.627 Base-Backbone interact. energy: 5.874 local terms energy: -644.406797 where: bonds (distance) C4'-P energy: -135.681 bonds (distance) P-C4' energy: -122.319 flat angles C4'-P-C4' energy: -132.312 flat angles P-C4'-P energy: -100.085 tors. eta vs tors. theta energy: -154.011 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1934.084001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.084001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.795601 (E_RNA) where: Base-Base interactions energy: -1354.994 where: short stacking energy: -536.446 Base-Backbone interact. energy: -2.730 local terms energy: -582.071983 where: bonds (distance) C4'-P energy: -101.534 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -127.840 flat angles P-C4'-P energy: -82.935 tors. eta vs tors. theta energy: -138.031 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2814.267354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.267354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.942750 (E_RNA) where: Base-Base interactions energy: -1954.586 where: short stacking energy: -827.991 Base-Backbone interact. energy: -5.771 local terms energy: -857.584976 where: bonds (distance) C4'-P energy: -154.192 bonds (distance) P-C4' energy: -155.472 flat angles C4'-P-C4' energy: -171.208 flat angles P-C4'-P energy: -127.624 tors. eta vs tors. theta energy: -249.088 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2742.242641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.242641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.953193 (E_RNA) where: Base-Base interactions energy: -1931.291 where: short stacking energy: -831.477 Base-Backbone interact. energy: 1.049 local terms energy: -817.710925 where: bonds (distance) C4'-P energy: -135.001 bonds (distance) P-C4' energy: -147.808 flat angles C4'-P-C4' energy: -178.846 flat angles P-C4'-P energy: -114.578 tors. eta vs tors. theta energy: -241.478 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2612.621945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.621945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.663000 (E_RNA) where: Base-Base interactions energy: -1855.070 where: short stacking energy: -798.961 Base-Backbone interact. energy: -1.209 local terms energy: -760.383181 where: bonds (distance) C4'-P energy: -129.275 bonds (distance) P-C4' energy: -124.877 flat angles C4'-P-C4' energy: -163.371 flat angles P-C4'-P energy: -103.228 tors. eta vs tors. theta energy: -239.632 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2491.479950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.479950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.150453 (E_RNA) where: Base-Base interactions energy: -1727.850 where: short stacking energy: -709.279 Base-Backbone interact. energy: 0.495 local terms energy: -767.795416 where: bonds (distance) C4'-P energy: -130.440 bonds (distance) P-C4' energy: -137.556 flat angles C4'-P-C4' energy: -166.944 flat angles P-C4'-P energy: -113.341 tors. eta vs tors. theta energy: -219.516 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2407.573755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.573755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.330016 (E_RNA) where: Base-Base interactions energy: -1677.896 where: short stacking energy: -699.515 Base-Backbone interact. energy: -2.227 local terms energy: -730.207204 where: bonds (distance) C4'-P energy: -145.788 bonds (distance) P-C4' energy: -123.980 flat angles C4'-P-C4' energy: -155.078 flat angles P-C4'-P energy: -97.099 tors. eta vs tors. theta energy: -208.261 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2337.830561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.830561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.153763 (E_RNA) where: Base-Base interactions energy: -1625.377 where: short stacking energy: -682.357 Base-Backbone interact. energy: -3.736 local terms energy: -714.041016 where: bonds (distance) C4'-P energy: -128.165 bonds (distance) P-C4' energy: -125.894 flat angles C4'-P-C4' energy: -157.632 flat angles P-C4'-P energy: -102.043 tors. eta vs tors. theta energy: -200.307 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2214.866530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.866530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.087277 (E_RNA) where: Base-Base interactions energy: -1554.145 where: short stacking energy: -634.427 Base-Backbone interact. energy: 0.926 local terms energy: -664.868401 where: bonds (distance) C4'-P energy: -124.967 bonds (distance) P-C4' energy: -106.887 flat angles C4'-P-C4' energy: -158.635 flat angles P-C4'-P energy: -93.884 tors. eta vs tors. theta energy: -180.494 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2168.783324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.783324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.055293 (E_RNA) where: Base-Base interactions energy: -1509.307 where: short stacking energy: -630.788 Base-Backbone interact. energy: -2.489 local terms energy: -660.259370 where: bonds (distance) C4'-P energy: -130.671 bonds (distance) P-C4' energy: -122.338 flat angles C4'-P-C4' energy: -139.265 flat angles P-C4'-P energy: -86.771 tors. eta vs tors. theta energy: -181.215 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2034.073866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.073866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.503651 (E_RNA) where: Base-Base interactions energy: -1408.410 where: short stacking energy: -571.568 Base-Backbone interact. energy: -0.470 local terms energy: -629.623669 where: bonds (distance) C4'-P energy: -123.090 bonds (distance) P-C4' energy: -116.721 flat angles C4'-P-C4' energy: -150.538 flat angles P-C4'-P energy: -83.518 tors. eta vs tors. theta energy: -155.756 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1941.890192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.890192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.839662 (E_RNA) where: Base-Base interactions energy: -1388.607 where: short stacking energy: -538.296 Base-Backbone interact. energy: -0.620 local terms energy: -556.612133 where: bonds (distance) C4'-P energy: -91.604 bonds (distance) P-C4' energy: -124.898 flat angles C4'-P-C4' energy: -123.968 flat angles P-C4'-P energy: -78.522 tors. eta vs tors. theta energy: -137.621 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2792.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.408953 (E_RNA) where: Base-Base interactions energy: -1938.780 where: short stacking energy: -822.211 Base-Backbone interact. energy: -2.887 local terms energy: -854.741206 where: bonds (distance) C4'-P energy: -155.520 bonds (distance) P-C4' energy: -163.501 flat angles C4'-P-C4' energy: -165.508 flat angles P-C4'-P energy: -128.701 tors. eta vs tors. theta energy: -241.510 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2727.353802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.353802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.334881 (E_RNA) where: Base-Base interactions energy: -1892.327 where: short stacking energy: -796.190 Base-Backbone interact. energy: -3.360 local terms energy: -833.648737 where: bonds (distance) C4'-P energy: -153.310 bonds (distance) P-C4' energy: -153.326 flat angles C4'-P-C4' energy: -165.359 flat angles P-C4'-P energy: -112.997 tors. eta vs tors. theta energy: -248.657 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2650.222811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.222811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.813548 (E_RNA) where: Base-Base interactions energy: -1856.949 where: short stacking energy: -775.093 Base-Backbone interact. energy: -3.525 local terms energy: -796.339289 where: bonds (distance) C4'-P energy: -133.995 bonds (distance) P-C4' energy: -148.019 flat angles C4'-P-C4' energy: -169.957 flat angles P-C4'-P energy: -112.316 tors. eta vs tors. theta energy: -232.052 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2477.843177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.843177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.721921 (E_RNA) where: Base-Base interactions energy: -1716.364 where: short stacking energy: -733.744 Base-Backbone interact. energy: -1.487 local terms energy: -762.871183 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -148.508 flat angles C4'-P-C4' energy: -158.609 flat angles P-C4'-P energy: -100.524 tors. eta vs tors. theta energy: -224.601 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2418.065543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.065543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.093714 (E_RNA) where: Base-Base interactions energy: -1680.042 where: short stacking energy: -694.271 Base-Backbone interact. energy: 0.909 local terms energy: -741.960112 where: bonds (distance) C4'-P energy: -130.781 bonds (distance) P-C4' energy: -150.850 flat angles C4'-P-C4' energy: -166.187 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -209.730 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2358.502997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.502997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.314357 (E_RNA) where: Base-Base interactions energy: -1641.000 where: short stacking energy: -669.936 Base-Backbone interact. energy: -3.010 local terms energy: -719.304654 where: bonds (distance) C4'-P energy: -121.519 bonds (distance) P-C4' energy: -143.139 flat angles C4'-P-C4' energy: -156.840 flat angles P-C4'-P energy: -97.238 tors. eta vs tors. theta energy: -200.569 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: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2235.789308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.789308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.444896 (E_RNA) where: Base-Base interactions energy: -1549.394 where: short stacking energy: -643.505 Base-Backbone interact. energy: -2.631 local terms energy: -687.419771 where: bonds (distance) C4'-P energy: -133.827 bonds (distance) P-C4' energy: -113.394 flat angles C4'-P-C4' energy: -135.307 flat angles P-C4'-P energy: -108.080 tors. eta vs tors. theta energy: -196.811 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2162.424815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.424815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.924558 (E_RNA) where: Base-Base interactions energy: -1488.738 where: short stacking energy: -619.675 Base-Backbone interact. energy: 0.863 local terms energy: -679.049653 where: bonds (distance) C4'-P energy: -141.658 bonds (distance) P-C4' energy: -121.658 flat angles C4'-P-C4' energy: -152.849 flat angles P-C4'-P energy: -94.829 tors. eta vs tors. theta energy: -168.055 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2011.126377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.126377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.214952 (E_RNA) where: Base-Base interactions energy: -1406.165 where: short stacking energy: -569.483 Base-Backbone interact. energy: 0.228 local terms energy: -614.278391 where: bonds (distance) C4'-P energy: -120.797 bonds (distance) P-C4' energy: -128.296 flat angles C4'-P-C4' energy: -129.360 flat angles P-C4'-P energy: -75.428 tors. eta vs tors. theta energy: -160.397 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1853.337293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.337293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.536144 (E_RNA) where: Base-Base interactions energy: -1324.256 where: short stacking energy: -516.201 Base-Backbone interact. energy: -3.036 local terms energy: -531.244366 where: bonds (distance) C4'-P energy: -120.392 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -135.603 flat angles P-C4'-P energy: -62.016 tors. eta vs tors. theta energy: -132.151 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2798.833359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.833359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.748629 (E_RNA) where: Base-Base interactions energy: -1927.977 where: short stacking energy: -818.729 Base-Backbone interact. energy: -5.292 local terms energy: -867.479655 where: bonds (distance) C4'-P energy: -160.779 bonds (distance) P-C4' energy: -153.593 flat angles C4'-P-C4' energy: -178.112 flat angles P-C4'-P energy: -129.857 tors. eta vs tors. theta energy: -245.139 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2671.270451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.270451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.857561 (E_RNA) where: Base-Base interactions energy: -1873.881 where: short stacking energy: -795.866 Base-Backbone interact. energy: -3.230 local terms energy: -800.747351 where: bonds (distance) C4'-P energy: -127.672 bonds (distance) P-C4' energy: -142.517 flat angles C4'-P-C4' energy: -169.910 flat angles P-C4'-P energy: -115.246 tors. eta vs tors. theta energy: -245.403 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2655.852919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.852919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.785399 (E_RNA) where: Base-Base interactions energy: -1834.469 where: short stacking energy: -758.463 Base-Backbone interact. energy: -4.159 local terms energy: -819.158155 where: bonds (distance) C4'-P energy: -145.108 bonds (distance) P-C4' energy: -153.648 flat angles C4'-P-C4' energy: -167.513 flat angles P-C4'-P energy: -119.469 tors. eta vs tors. theta energy: -233.420 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2483.760090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.760090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.077137 (E_RNA) where: Base-Base interactions energy: -1714.911 where: short stacking energy: -751.546 Base-Backbone interact. energy: -1.103 local terms energy: -770.063217 where: bonds (distance) C4'-P energy: -119.029 bonds (distance) P-C4' energy: -133.224 flat angles C4'-P-C4' energy: -161.655 flat angles P-C4'-P energy: -126.769 tors. eta vs tors. theta energy: -229.386 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2384.871443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.871443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.943388 (E_RNA) where: Base-Base interactions energy: -1660.506 where: short stacking energy: -698.470 Base-Backbone interact. energy: -2.110 local terms energy: -724.328145 where: bonds (distance) C4'-P energy: -126.474 bonds (distance) P-C4' energy: -131.937 flat angles C4'-P-C4' energy: -163.128 flat angles P-C4'-P energy: -92.567 tors. eta vs tors. theta energy: -210.223 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2296.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.058196 (E_RNA) where: Base-Base interactions energy: -1599.521 where: short stacking energy: -665.783 Base-Backbone interact. energy: 1.487 local terms energy: -701.024407 where: bonds (distance) C4'-P energy: -113.784 bonds (distance) P-C4' energy: -121.342 flat angles C4'-P-C4' energy: -160.783 flat angles P-C4'-P energy: -106.430 tors. eta vs tors. theta energy: -198.686 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2226.216028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.928162 (E_RNA) where: Base-Base interactions energy: -1556.114 where: short stacking energy: -651.527 Base-Backbone interact. energy: 0.116 local terms energy: -676.929661 where: bonds (distance) C4'-P energy: -117.269 bonds (distance) P-C4' energy: -120.882 flat angles C4'-P-C4' energy: -146.336 flat angles P-C4'-P energy: -109.852 tors. eta vs tors. theta energy: -182.590 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2154.289553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.289553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.124112 (E_RNA) where: Base-Base interactions energy: -1478.240 where: short stacking energy: -612.380 Base-Backbone interact. energy: -1.528 local terms energy: -678.356219 where: bonds (distance) C4'-P energy: -120.315 bonds (distance) P-C4' energy: -121.992 flat angles C4'-P-C4' energy: -158.146 flat angles P-C4'-P energy: -106.993 tors. eta vs tors. theta energy: -170.910 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2002.184228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.184228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.948622 (E_RNA) where: Base-Base interactions energy: -1375.215 where: short stacking energy: -544.933 Base-Backbone interact. energy: 0.654 local terms energy: -635.387046 where: bonds (distance) C4'-P energy: -134.748 bonds (distance) P-C4' energy: -116.235 flat angles C4'-P-C4' energy: -139.636 flat angles P-C4'-P energy: -89.223 tors. eta vs tors. theta energy: -155.545 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1897.343736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.343736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.261524 (E_RNA) where: Base-Base interactions energy: -1299.350 where: short stacking energy: -538.076 Base-Backbone interact. energy: -3.940 local terms energy: -605.971138 where: bonds (distance) C4'-P energy: -126.339 bonds (distance) P-C4' energy: -113.412 flat angles C4'-P-C4' energy: -127.362 flat angles P-C4'-P energy: -91.721 tors. eta vs tors. theta energy: -147.137 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2796.736966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.736966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.561811 (E_RNA) where: Base-Base interactions energy: -1956.051 where: short stacking energy: -819.763 Base-Backbone interact. energy: -2.917 local terms energy: -840.593445 where: bonds (distance) C4'-P energy: -141.272 bonds (distance) P-C4' energy: -155.557 flat angles C4'-P-C4' energy: -183.713 flat angles P-C4'-P energy: -115.466 tors. eta vs tors. theta energy: -244.586 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2712.790757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.790757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.831068 (E_RNA) where: Base-Base interactions energy: -1874.373 where: short stacking energy: -808.316 Base-Backbone interact. energy: -2.343 local terms energy: -842.114629 where: bonds (distance) C4'-P energy: -146.856 bonds (distance) P-C4' energy: -152.173 flat angles C4'-P-C4' energy: -169.489 flat angles P-C4'-P energy: -120.169 tors. eta vs tors. theta energy: -253.428 Dist. restrs. and SS energy: 6.040 (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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2655.684856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.306797 (E_RNA) where: Base-Base interactions energy: -1866.810 where: short stacking energy: -795.556 Base-Backbone interact. energy: -4.934 local terms energy: -785.562208 where: bonds (distance) C4'-P energy: -136.960 bonds (distance) P-C4' energy: -133.842 flat angles C4'-P-C4' energy: -164.865 flat angles P-C4'-P energy: -104.462 tors. eta vs tors. theta energy: -245.433 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2502.717472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.923610 (E_RNA) where: Base-Base interactions energy: -1749.508 where: short stacking energy: -746.406 Base-Backbone interact. energy: 0.030 local terms energy: -755.445906 where: bonds (distance) C4'-P energy: -132.629 bonds (distance) P-C4' energy: -134.044 flat angles C4'-P-C4' energy: -163.677 flat angles P-C4'-P energy: -108.232 tors. eta vs tors. theta energy: -216.863 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2437.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.174030 (E_RNA) where: Base-Base interactions energy: -1706.045 where: short stacking energy: -712.422 Base-Backbone interact. energy: -3.545 local terms energy: -730.584093 where: bonds (distance) C4'-P energy: -133.454 bonds (distance) P-C4' energy: -144.465 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -96.792 tors. eta vs tors. theta energy: -206.042 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2289.411844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.411844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.177416 (E_RNA) where: Base-Base interactions energy: -1568.624 where: short stacking energy: -651.297 Base-Backbone interact. energy: 2.033 local terms energy: -725.586335 where: bonds (distance) C4'-P energy: -145.202 bonds (distance) P-C4' energy: -151.414 flat angles C4'-P-C4' energy: -150.632 flat angles P-C4'-P energy: -99.880 tors. eta vs tors. theta energy: -178.458 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2206.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.892855 (E_RNA) where: Base-Base interactions energy: -1542.573 where: short stacking energy: -641.516 Base-Backbone interact. energy: -5.663 local terms energy: -665.657066 where: bonds (distance) C4'-P energy: -123.209 bonds (distance) P-C4' energy: -108.015 flat angles C4'-P-C4' energy: -156.215 flat angles P-C4'-P energy: -85.666 tors. eta vs tors. theta energy: -192.552 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2153.293757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.293757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.853573 (E_RNA) where: Base-Base interactions energy: -1514.848 where: short stacking energy: -639.869 Base-Backbone interact. energy: -0.124 local terms energy: -640.881865 where: bonds (distance) C4'-P energy: -126.933 bonds (distance) P-C4' energy: -112.752 flat angles C4'-P-C4' energy: -145.306 flat angles P-C4'-P energy: -74.725 tors. eta vs tors. theta energy: -181.166 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2038.054200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.054200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.299235 (E_RNA) where: Base-Base interactions energy: -1457.146 where: short stacking energy: -549.985 Base-Backbone interact. energy: 2.276 local terms energy: -592.428781 where: bonds (distance) C4'-P energy: -105.921 bonds (distance) P-C4' energy: -117.427 flat angles C4'-P-C4' energy: -126.281 flat angles P-C4'-P energy: -90.602 tors. eta vs tors. theta energy: -152.199 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1890.084892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.084892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.448434 (E_RNA) where: Base-Base interactions energy: -1345.038 where: short stacking energy: -517.968 Base-Backbone interact. energy: -0.779 local terms energy: -553.631922 where: bonds (distance) C4'-P energy: -124.161 bonds (distance) P-C4' energy: -116.513 flat angles C4'-P-C4' energy: -144.003 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -119.707 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2795.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.201215 (E_RNA) where: Base-Base interactions energy: -1961.727 where: short stacking energy: -800.791 Base-Backbone interact. energy: -5.668 local terms energy: -829.806120 where: bonds (distance) C4'-P energy: -148.314 bonds (distance) P-C4' energy: -155.123 flat angles C4'-P-C4' energy: -172.318 flat angles P-C4'-P energy: -114.278 tors. eta vs tors. theta energy: -239.774 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2697.803734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.803734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.067183 (E_RNA) where: Base-Base interactions energy: -1884.157 where: short stacking energy: -810.028 Base-Backbone interact. energy: -2.026 local terms energy: -816.884099 where: bonds (distance) C4'-P energy: -152.140 bonds (distance) P-C4' energy: -146.154 flat angles C4'-P-C4' energy: -173.664 flat angles P-C4'-P energy: -106.171 tors. eta vs tors. theta energy: -238.755 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2626.090338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.090338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.127126 (E_RNA) where: Base-Base interactions energy: -1840.858 where: short stacking energy: -773.870 Base-Backbone interact. energy: -3.801 local terms energy: -783.467568 where: bonds (distance) C4'-P energy: -145.946 bonds (distance) P-C4' energy: -144.516 flat angles C4'-P-C4' energy: -160.981 flat angles P-C4'-P energy: -106.917 tors. eta vs tors. theta energy: -225.109 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2483.193971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.193971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.768720 (E_RNA) where: Base-Base interactions energy: -1718.450 where: short stacking energy: -747.586 Base-Backbone interact. energy: -2.166 local terms energy: -765.152736 where: bonds (distance) C4'-P energy: -136.839 bonds (distance) P-C4' energy: -132.246 flat angles C4'-P-C4' energy: -161.700 flat angles P-C4'-P energy: -109.877 tors. eta vs tors. theta energy: -224.489 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2430.886430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.886430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.005323 (E_RNA) where: Base-Base interactions energy: -1699.479 where: short stacking energy: -708.704 Base-Backbone interact. energy: -5.713 local terms energy: -727.813039 where: bonds (distance) C4'-P energy: -133.558 bonds (distance) P-C4' energy: -122.575 flat angles C4'-P-C4' energy: -153.962 flat angles P-C4'-P energy: -101.326 tors. eta vs tors. theta energy: -216.393 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2327.854935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.854935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.459712 (E_RNA) where: Base-Base interactions energy: -1635.463 where: short stacking energy: -686.640 Base-Backbone interact. energy: -2.865 local terms energy: -693.132051 where: bonds (distance) C4'-P energy: -112.238 bonds (distance) P-C4' energy: -134.754 flat angles C4'-P-C4' energy: -147.797 flat angles P-C4'-P energy: -92.169 tors. eta vs tors. theta energy: -206.174 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2274.882678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.882678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.994227 (E_RNA) where: Base-Base interactions energy: -1573.853 where: short stacking energy: -630.116 Base-Backbone interact. energy: 0.404 local terms energy: -707.545100 where: bonds (distance) C4'-P energy: -140.628 bonds (distance) P-C4' energy: -130.281 flat angles C4'-P-C4' energy: -140.359 flat angles P-C4'-P energy: -105.894 tors. eta vs tors. theta energy: -190.383 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2200.793373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.793373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.816916 (E_RNA) where: Base-Base interactions energy: -1579.647 where: short stacking energy: -632.059 Base-Backbone interact. energy: -1.805 local terms energy: -622.365066 where: bonds (distance) C4'-P energy: -112.471 bonds (distance) P-C4' energy: -104.130 flat angles C4'-P-C4' energy: -133.043 flat angles P-C4'-P energy: -86.667 tors. eta vs tors. theta energy: -186.055 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1974.112461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.112461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.253053 (E_RNA) where: Base-Base interactions energy: -1359.076 where: short stacking energy: -553.637 Base-Backbone interact. energy: -5.404 local terms energy: -621.773040 where: bonds (distance) C4'-P energy: -127.742 bonds (distance) P-C4' energy: -124.971 flat angles C4'-P-C4' energy: -145.488 flat angles P-C4'-P energy: -81.138 tors. eta vs tors. theta energy: -142.433 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1944.824129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.824129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.308432 (E_RNA) where: Base-Base interactions energy: -1391.057 where: short stacking energy: -559.342 Base-Backbone interact. energy: 0.549 local terms energy: -563.800305 where: bonds (distance) C4'-P energy: -109.479 bonds (distance) P-C4' energy: -126.767 flat angles C4'-P-C4' energy: -129.912 flat angles P-C4'-P energy: -64.765 tors. eta vs tors. theta energy: -132.877 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2790.872864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.872864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.521068 (E_RNA) where: Base-Base interactions energy: -1932.153 where: short stacking energy: -797.142 Base-Backbone interact. energy: -5.822 local terms energy: -856.546815 where: bonds (distance) C4'-P energy: -161.330 bonds (distance) P-C4' energy: -147.179 flat angles C4'-P-C4' energy: -178.120 flat angles P-C4'-P energy: -129.911 tors. eta vs tors. theta energy: -240.007 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2675.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.190812 (E_RNA) where: Base-Base interactions energy: -1849.833 where: short stacking energy: -788.030 Base-Backbone interact. energy: -3.417 local terms energy: -828.941045 where: bonds (distance) C4'-P energy: -144.833 bonds (distance) P-C4' energy: -151.992 flat angles C4'-P-C4' energy: -176.653 flat angles P-C4'-P energy: -122.292 tors. eta vs tors. theta energy: -233.171 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2627.692415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.692415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.746241 (E_RNA) where: Base-Base interactions energy: -1835.705 where: short stacking energy: -751.795 Base-Backbone interact. energy: -5.061 local terms energy: -790.980275 where: bonds (distance) C4'-P energy: -131.232 bonds (distance) P-C4' energy: -149.920 flat angles C4'-P-C4' energy: -167.899 flat angles P-C4'-P energy: -120.250 tors. eta vs tors. theta energy: -221.679 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2474.595142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.595142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.114976 (E_RNA) where: Base-Base interactions energy: -1737.880 where: short stacking energy: -745.685 Base-Backbone interact. energy: -1.817 local terms energy: -737.418141 where: bonds (distance) C4'-P energy: -118.064 bonds (distance) P-C4' energy: -124.361 flat angles C4'-P-C4' energy: -162.593 flat angles P-C4'-P energy: -113.797 tors. eta vs tors. theta energy: -218.603 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2368.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.888075 (E_RNA) where: Base-Base interactions energy: -1663.443 where: short stacking energy: -702.112 Base-Backbone interact. energy: 2.647 local terms energy: -710.092066 where: bonds (distance) C4'-P energy: -131.159 bonds (distance) P-C4' energy: -126.130 flat angles C4'-P-C4' energy: -165.940 flat angles P-C4'-P energy: -95.017 tors. eta vs tors. theta energy: -191.847 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2337.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.497103 (E_RNA) where: Base-Base interactions energy: -1626.656 where: short stacking energy: -668.373 Base-Backbone interact. energy: -2.633 local terms energy: -711.208105 where: bonds (distance) C4'-P energy: -122.377 bonds (distance) P-C4' energy: -134.174 flat angles C4'-P-C4' energy: -153.049 flat angles P-C4'-P energy: -97.100 tors. eta vs tors. theta energy: -204.509 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2228.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.673422 (E_RNA) where: Base-Base interactions energy: -1577.546 where: short stacking energy: -631.669 Base-Backbone interact. energy: 0.868 local terms energy: -654.995315 where: bonds (distance) C4'-P energy: -104.164 bonds (distance) P-C4' energy: -129.330 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -90.869 tors. eta vs tors. theta energy: -193.599 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2166.329191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.329191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.017804 (E_RNA) where: Base-Base interactions energy: -1512.651 where: short stacking energy: -622.903 Base-Backbone interact. energy: -1.766 local terms energy: -658.600849 where: bonds (distance) C4'-P energy: -111.609 bonds (distance) P-C4' energy: -126.111 flat angles C4'-P-C4' energy: -154.423 flat angles P-C4'-P energy: -85.390 tors. eta vs tors. theta energy: -181.067 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1994.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.171767 (E_RNA) where: Base-Base interactions energy: -1370.439 where: short stacking energy: -547.195 Base-Backbone interact. energy: 2.324 local terms energy: -632.057051 where: bonds (distance) C4'-P energy: -121.015 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -139.657 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -147.379 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. 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: -1981.805839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.805839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.033109 (E_RNA) where: Base-Base interactions energy: -1405.884 where: short stacking energy: -575.268 Base-Backbone interact. energy: 1.898 local terms energy: -585.046687 where: bonds (distance) C4'-P energy: -116.507 bonds (distance) P-C4' energy: -112.505 flat angles C4'-P-C4' energy: -129.590 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -149.101 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2806.308755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.308755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.904593 (E_RNA) where: Base-Base interactions energy: -1957.413 where: short stacking energy: -833.714 Base-Backbone interact. energy: -5.953 local terms energy: -846.538274 where: bonds (distance) C4'-P energy: -151.414 bonds (distance) P-C4' energy: -153.716 flat angles C4'-P-C4' energy: -174.399 flat angles P-C4'-P energy: -116.054 tors. eta vs tors. theta energy: -250.955 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2690.162741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.162741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.507370 (E_RNA) where: Base-Base interactions energy: -1863.607 where: short stacking energy: -789.218 Base-Backbone interact. energy: -1.888 local terms energy: -828.012234 where: bonds (distance) C4'-P energy: -138.155 bonds (distance) P-C4' energy: -146.950 flat angles C4'-P-C4' energy: -172.264 flat angles P-C4'-P energy: -122.191 tors. eta vs tors. theta energy: -248.452 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2648.709331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.709331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.706895 (E_RNA) where: Base-Base interactions energy: -1860.337 where: short stacking energy: -763.702 Base-Backbone interact. energy: -2.144 local terms energy: -788.226085 where: bonds (distance) C4'-P energy: -141.477 bonds (distance) P-C4' energy: -130.829 flat angles C4'-P-C4' energy: -181.244 flat angles P-C4'-P energy: -105.832 tors. eta vs tors. theta energy: -228.843 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2476.479334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.479334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.640350 (E_RNA) where: Base-Base interactions energy: -1712.746 where: short stacking energy: -729.967 Base-Backbone interact. energy: -3.715 local terms energy: -762.179386 where: bonds (distance) C4'-P energy: -127.248 bonds (distance) P-C4' energy: -143.777 flat angles C4'-P-C4' energy: -162.257 flat angles P-C4'-P energy: -106.147 tors. eta vs tors. theta energy: -222.749 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2384.715009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.715009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.933592 (E_RNA) where: Base-Base interactions energy: -1628.197 where: short stacking energy: -698.246 Base-Backbone interact. energy: -0.200 local terms energy: -760.536747 where: bonds (distance) C4'-P energy: -156.116 bonds (distance) P-C4' energy: -155.348 flat angles C4'-P-C4' energy: -158.736 flat angles P-C4'-P energy: -90.254 tors. eta vs tors. theta energy: -200.083 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2326.613757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.613757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.355447 (E_RNA) where: Base-Base interactions energy: -1638.515 where: short stacking energy: -663.681 Base-Backbone interact. energy: -4.223 local terms energy: -686.617258 where: bonds (distance) C4'-P energy: -109.800 bonds (distance) P-C4' energy: -138.677 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -103.728 tors. eta vs tors. theta energy: -185.902 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2261.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.443115 (E_RNA) where: Base-Base interactions energy: -1592.495 where: short stacking energy: -652.745 Base-Backbone interact. energy: -3.092 local terms energy: -670.856678 where: bonds (distance) C4'-P energy: -115.432 bonds (distance) P-C4' energy: -132.456 flat angles C4'-P-C4' energy: -129.729 flat angles P-C4'-P energy: -96.115 tors. eta vs tors. theta energy: -197.125 Dist. restrs. and SS energy: 4.613 (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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2142.940738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.940738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.590214 (E_RNA) where: Base-Base interactions energy: -1506.411 where: short stacking energy: -638.212 Base-Backbone interact. energy: 1.486 local terms energy: -642.664974 where: bonds (distance) C4'-P energy: -126.938 bonds (distance) P-C4' energy: -116.459 flat angles C4'-P-C4' energy: -144.413 flat angles P-C4'-P energy: -80.819 tors. eta vs tors. theta energy: -174.036 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2037.398626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.398626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.261870 (E_RNA) where: Base-Base interactions energy: -1440.473 where: short stacking energy: -601.927 Base-Backbone interact. energy: 0.832 local terms energy: -602.621373 where: bonds (distance) C4'-P energy: -113.851 bonds (distance) P-C4' energy: -111.083 flat angles C4'-P-C4' energy: -149.505 flat angles P-C4'-P energy: -79.535 tors. eta vs tors. theta energy: -148.649 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1946.830585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.830585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.915026 (E_RNA) where: Base-Base interactions energy: -1358.460 where: short stacking energy: -539.519 Base-Backbone interact. energy: 0.373 local terms energy: -593.828952 where: bonds (distance) C4'-P energy: -124.573 bonds (distance) P-C4' energy: -120.554 flat angles C4'-P-C4' energy: -113.527 flat angles P-C4'-P energy: -79.299 tors. eta vs tors. theta energy: -155.876 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2736.983854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.983854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.223786 (E_RNA) where: Base-Base interactions energy: -1893.482 where: short stacking energy: -793.497 Base-Backbone interact. energy: 0.727 local terms energy: -847.468151 where: bonds (distance) C4'-P energy: -146.948 bonds (distance) P-C4' energy: -165.065 flat angles C4'-P-C4' energy: -180.179 flat angles P-C4'-P energy: -113.526 tors. eta vs tors. theta energy: -241.750 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2743.929823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.929823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.489365 (E_RNA) where: Base-Base interactions energy: -1900.033 where: short stacking energy: -763.421 Base-Backbone interact. energy: -6.939 local terms energy: -839.517754 where: bonds (distance) C4'-P energy: -151.616 bonds (distance) P-C4' energy: -152.445 flat angles C4'-P-C4' energy: -178.617 flat angles P-C4'-P energy: -121.673 tors. eta vs tors. theta energy: -235.167 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2635.429183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.429183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.115153 (E_RNA) where: Base-Base interactions energy: -1848.658 where: short stacking energy: -773.747 Base-Backbone interact. energy: -3.040 local terms energy: -785.418101 where: bonds (distance) C4'-P energy: -148.538 bonds (distance) P-C4' energy: -141.056 flat angles C4'-P-C4' energy: -161.887 flat angles P-C4'-P energy: -106.132 tors. eta vs tors. theta energy: -227.804 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2467.890208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.890208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.819029 (E_RNA) where: Base-Base interactions energy: -1697.112 where: short stacking energy: -714.477 Base-Backbone interact. energy: -2.604 local terms energy: -773.102383 where: bonds (distance) C4'-P energy: -144.105 bonds (distance) P-C4' energy: -142.965 flat angles C4'-P-C4' energy: -160.171 flat angles P-C4'-P energy: -112.786 tors. eta vs tors. theta energy: -213.075 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2395.861325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.861325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.969617 (E_RNA) where: Base-Base interactions energy: -1663.904 where: short stacking energy: -686.350 Base-Backbone interact. energy: 0.643 local terms energy: -736.707928 where: bonds (distance) C4'-P energy: -126.835 bonds (distance) P-C4' energy: -133.348 flat angles C4'-P-C4' energy: -154.645 flat angles P-C4'-P energy: -110.921 tors. eta vs tors. theta energy: -210.959 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2332.493527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.493527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.073803 (E_RNA) where: Base-Base interactions energy: -1634.812 where: short stacking energy: -672.146 Base-Backbone interact. energy: 2.875 local terms energy: -704.136922 where: bonds (distance) C4'-P energy: -128.420 bonds (distance) P-C4' energy: -137.455 flat angles C4'-P-C4' energy: -161.288 flat angles P-C4'-P energy: -78.646 tors. eta vs tors. theta energy: -198.328 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2227.275778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.275778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.095241 (E_RNA) where: Base-Base interactions energy: -1534.385 where: short stacking energy: -647.354 Base-Backbone interact. energy: 1.022 local terms energy: -699.732957 where: bonds (distance) C4'-P energy: -146.572 bonds (distance) P-C4' energy: -120.016 flat angles C4'-P-C4' energy: -148.729 flat angles P-C4'-P energy: -104.078 tors. eta vs tors. theta energy: -180.337 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2171.166754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.166754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.422183 (E_RNA) where: Base-Base interactions energy: -1511.628 where: short stacking energy: -615.246 Base-Backbone interact. energy: 0.296 local terms energy: -664.090947 where: bonds (distance) C4'-P energy: -133.884 bonds (distance) P-C4' energy: -135.527 flat angles C4'-P-C4' energy: -125.829 flat angles P-C4'-P energy: -80.905 tors. eta vs tors. theta energy: -187.946 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1991.921765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.921765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.269396 (E_RNA) where: Base-Base interactions energy: -1375.608 where: short stacking energy: -563.760 Base-Backbone interact. energy: -4.776 local terms energy: -614.885655 where: bonds (distance) C4'-P energy: -115.007 bonds (distance) P-C4' energy: -112.311 flat angles C4'-P-C4' energy: -132.066 flat angles P-C4'-P energy: -106.545 tors. eta vs tors. theta energy: -148.956 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1902.620569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.620569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.558575 (E_RNA) where: Base-Base interactions energy: -1352.891 where: short stacking energy: -543.757 Base-Backbone interact. energy: -4.732 local terms energy: -551.935895 where: bonds (distance) C4'-P energy: -99.146 bonds (distance) P-C4' energy: -126.401 flat angles C4'-P-C4' energy: -118.820 flat angles P-C4'-P energy: -76.631 tors. eta vs tors. theta energy: -130.938 Dist. restrs. and SS energy: 6.938 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2766.816162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.816162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.228950 (E_RNA) where: Base-Base interactions energy: -1915.001 where: short stacking energy: -805.302 Base-Backbone interact. energy: 0.095 local terms energy: -856.322863 where: bonds (distance) C4'-P energy: -155.367 bonds (distance) P-C4' energy: -159.259 flat angles C4'-P-C4' energy: -177.780 flat angles P-C4'-P energy: -117.547 tors. eta vs tors. theta energy: -246.370 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2756.882790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.882790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.505159 (E_RNA) where: Base-Base interactions energy: -1927.129 where: short stacking energy: -812.710 Base-Backbone interact. energy: -1.405 local terms energy: -829.970919 where: bonds (distance) C4'-P energy: -158.601 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -163.951 flat angles P-C4'-P energy: -123.756 tors. eta vs tors. theta energy: -240.182 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2632.735479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.735479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.929654 (E_RNA) where: Base-Base interactions energy: -1821.791 where: short stacking energy: -780.548 Base-Backbone interact. energy: -3.455 local terms energy: -809.683392 where: bonds (distance) C4'-P energy: -142.387 bonds (distance) P-C4' energy: -137.918 flat angles C4'-P-C4' energy: -181.709 flat angles P-C4'-P energy: -115.771 tors. eta vs tors. theta energy: -231.898 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2460.733173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.733173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.530112 (E_RNA) where: Base-Base interactions energy: -1693.619 where: short stacking energy: -733.470 Base-Backbone interact. energy: -1.726 local terms energy: -768.184543 where: bonds (distance) C4'-P energy: -147.133 bonds (distance) P-C4' energy: -149.163 flat angles C4'-P-C4' energy: -168.626 flat angles P-C4'-P energy: -103.324 tors. eta vs tors. theta energy: -199.939 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2413.022744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.022744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.200323 (E_RNA) where: Base-Base interactions energy: -1669.512 where: short stacking energy: -716.319 Base-Backbone interact. energy: -2.164 local terms energy: -743.524476 where: bonds (distance) C4'-P energy: -126.593 bonds (distance) P-C4' energy: -136.419 flat angles C4'-P-C4' energy: -159.152 flat angles P-C4'-P energy: -103.863 tors. eta vs tors. theta energy: -217.497 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2329.128894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.128894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.739316 (E_RNA) where: Base-Base interactions energy: -1612.593 where: short stacking energy: -694.362 Base-Backbone interact. energy: -1.826 local terms energy: -719.319983 where: bonds (distance) C4'-P energy: -117.117 bonds (distance) P-C4' energy: -132.591 flat angles C4'-P-C4' energy: -159.686 flat angles P-C4'-P energy: -105.267 tors. eta vs tors. theta energy: -204.658 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2186.587932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.587932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.980619 (E_RNA) where: Base-Base interactions energy: -1511.391 where: short stacking energy: -633.881 Base-Backbone interact. energy: -1.262 local terms energy: -677.327844 where: bonds (distance) C4'-P energy: -131.722 bonds (distance) P-C4' energy: -113.404 flat angles C4'-P-C4' energy: -152.558 flat angles P-C4'-P energy: -97.227 tors. eta vs tors. theta energy: -182.416 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2165.946382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.946382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.125038 (E_RNA) where: Base-Base interactions energy: -1531.779 where: short stacking energy: -632.469 Base-Backbone interact. energy: -3.020 local terms energy: -635.326205 where: bonds (distance) C4'-P energy: -114.538 bonds (distance) P-C4' energy: -129.355 flat angles C4'-P-C4' energy: -127.036 flat angles P-C4'-P energy: -88.233 tors. eta vs tors. theta energy: -176.164 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2025.960045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.960045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.233412 (E_RNA) where: Base-Base interactions energy: -1426.948 where: short stacking energy: -544.611 Base-Backbone interact. energy: 1.051 local terms energy: -603.336736 where: bonds (distance) C4'-P energy: -117.630 bonds (distance) P-C4' energy: -131.836 flat angles C4'-P-C4' energy: -142.927 flat angles P-C4'-P energy: -61.623 tors. eta vs tors. theta energy: -149.321 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1909.445038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.445038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.873304 (E_RNA) where: Base-Base interactions energy: -1354.728 where: short stacking energy: -525.195 Base-Backbone interact. energy: -2.667 local terms energy: -562.478532 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -108.933 flat angles C4'-P-C4' energy: -129.324 flat angles P-C4'-P energy: -75.513 tors. eta vs tors. theta energy: -140.331 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2738.446774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.446774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.630509 (E_RNA) where: Base-Base interactions energy: -1899.077 where: short stacking energy: -793.151 Base-Backbone interact. energy: -9.387 local terms energy: -836.166626 where: bonds (distance) C4'-P energy: -148.332 bonds (distance) P-C4' energy: -152.738 flat angles C4'-P-C4' energy: -173.374 flat angles P-C4'-P energy: -119.874 tors. eta vs tors. theta energy: -241.849 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: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2762.487084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.487084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.201986 (E_RNA) where: Base-Base interactions energy: -1947.387 where: short stacking energy: -800.124 Base-Backbone interact. energy: -1.015 local terms energy: -815.800629 where: bonds (distance) C4'-P energy: -127.312 bonds (distance) P-C4' energy: -149.928 flat angles C4'-P-C4' energy: -183.065 flat angles P-C4'-P energy: -113.926 tors. eta vs tors. theta energy: -241.569 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2630.937063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.511671 (E_RNA) where: Base-Base interactions energy: -1826.346 where: short stacking energy: -753.007 Base-Backbone interact. energy: -3.675 local terms energy: -804.491011 where: bonds (distance) C4'-P energy: -165.645 bonds (distance) P-C4' energy: -137.321 flat angles C4'-P-C4' energy: -175.070 flat angles P-C4'-P energy: -109.956 tors. eta vs tors. theta energy: -216.499 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2437.152712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.152712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.511578 (E_RNA) where: Base-Base interactions energy: -1688.499 where: short stacking energy: -737.464 Base-Backbone interact. energy: -5.370 local terms energy: -744.641898 where: bonds (distance) C4'-P energy: -117.664 bonds (distance) P-C4' energy: -149.030 flat angles C4'-P-C4' energy: -149.589 flat angles P-C4'-P energy: -105.837 tors. eta vs tors. theta energy: -222.521 Dist. restrs. and SS energy: 1.359 (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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2382.605547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.605547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.003564 (E_RNA) where: Base-Base interactions energy: -1663.313 where: short stacking energy: -711.377 Base-Backbone interact. energy: 2.483 local terms energy: -724.173795 where: bonds (distance) C4'-P energy: -129.147 bonds (distance) P-C4' energy: -140.555 flat angles C4'-P-C4' energy: -161.941 flat angles P-C4'-P energy: -95.275 tors. eta vs tors. theta energy: -197.256 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2361.650153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.650153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.297779 (E_RNA) where: Base-Base interactions energy: -1645.214 where: short stacking energy: -658.210 Base-Backbone interact. energy: 7.096 local terms energy: -725.180067 where: bonds (distance) C4'-P energy: -143.759 bonds (distance) P-C4' energy: -129.291 flat angles C4'-P-C4' energy: -159.662 flat angles P-C4'-P energy: -100.161 tors. eta vs tors. theta energy: -192.308 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2202.742268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.742268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.962237 (E_RNA) where: Base-Base interactions energy: -1542.613 where: short stacking energy: -613.294 Base-Backbone interact. energy: -1.313 local terms energy: -663.036519 where: bonds (distance) C4'-P energy: -124.389 bonds (distance) P-C4' energy: -128.248 flat angles C4'-P-C4' energy: -146.415 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -188.398 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2176.186210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.186210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.455794 (E_RNA) where: Base-Base interactions energy: -1525.509 where: short stacking energy: -634.516 Base-Backbone interact. energy: 0.976 local terms energy: -654.922574 where: bonds (distance) C4'-P energy: -105.228 bonds (distance) P-C4' energy: -115.959 flat angles C4'-P-C4' energy: -158.954 flat angles P-C4'-P energy: -95.072 tors. eta vs tors. theta energy: -179.709 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2056.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.837699 (E_RNA) where: Base-Base interactions energy: -1425.292 where: short stacking energy: -576.427 Base-Backbone interact. energy: 7.609 local terms energy: -642.155039 where: bonds (distance) C4'-P energy: -138.372 bonds (distance) P-C4' energy: -108.396 flat angles C4'-P-C4' energy: -144.452 flat angles P-C4'-P energy: -83.992 tors. eta vs tors. theta energy: -166.943 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1926.886378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.886378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.002432 (E_RNA) where: Base-Base interactions energy: -1330.271 where: short stacking energy: -526.230 Base-Backbone interact. energy: -0.922 local terms energy: -602.809021 where: bonds (distance) C4'-P energy: -127.783 bonds (distance) P-C4' energy: -119.230 flat angles C4'-P-C4' energy: -145.312 flat angles P-C4'-P energy: -74.497 tors. eta vs tors. theta energy: -135.988 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2747.545242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.545242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.930263 (E_RNA) where: Base-Base interactions energy: -1892.146 where: short stacking energy: -800.145 Base-Backbone interact. energy: -4.972 local terms energy: -854.813233 where: bonds (distance) C4'-P energy: -153.110 bonds (distance) P-C4' energy: -156.125 flat angles C4'-P-C4' energy: -174.414 flat angles P-C4'-P energy: -116.528 tors. eta vs tors. theta energy: -254.637 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2728.595486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.595486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.700784 (E_RNA) where: Base-Base interactions energy: -1911.837 where: short stacking energy: -780.043 Base-Backbone interact. energy: -3.712 local terms energy: -816.151494 where: bonds (distance) C4'-P energy: -135.943 bonds (distance) P-C4' energy: -158.396 flat angles C4'-P-C4' energy: -166.704 flat angles P-C4'-P energy: -124.982 tors. eta vs tors. theta energy: -230.127 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2631.075100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.075100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.187893 (E_RNA) where: Base-Base interactions energy: -1844.940 where: short stacking energy: -766.992 Base-Backbone interact. energy: -2.053 local terms energy: -785.195104 where: bonds (distance) C4'-P energy: -136.667 bonds (distance) P-C4' energy: -143.305 flat angles C4'-P-C4' energy: -167.529 flat angles P-C4'-P energy: -107.900 tors. eta vs tors. theta energy: -229.794 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2473.144795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.144795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.032510 (E_RNA) where: Base-Base interactions energy: -1704.030 where: short stacking energy: -732.819 Base-Backbone interact. energy: 2.558 local terms energy: -774.561286 where: bonds (distance) C4'-P energy: -145.199 bonds (distance) P-C4' energy: -154.991 flat angles C4'-P-C4' energy: -146.906 flat angles P-C4'-P energy: -114.927 tors. eta vs tors. theta energy: -212.538 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2412.416916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.416916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.899999 (E_RNA) where: Base-Base interactions energy: -1655.627 where: short stacking energy: -704.771 Base-Backbone interact. energy: -3.458 local terms energy: -755.815780 where: bonds (distance) C4'-P energy: -124.274 bonds (distance) P-C4' energy: -148.198 flat angles C4'-P-C4' energy: -159.829 flat angles P-C4'-P energy: -105.576 tors. eta vs tors. theta energy: -217.939 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2292.604503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.604503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.763493 (E_RNA) where: Base-Base interactions energy: -1610.398 where: short stacking energy: -672.314 Base-Backbone interact. energy: 1.557 local terms energy: -686.922973 where: bonds (distance) C4'-P energy: -118.283 bonds (distance) P-C4' energy: -126.735 flat angles C4'-P-C4' energy: -152.857 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -197.174 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2259.725632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.725632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.839906 (E_RNA) where: Base-Base interactions energy: -1584.674 where: short stacking energy: -664.100 Base-Backbone interact. energy: -2.342 local terms energy: -677.822972 where: bonds (distance) C4'-P energy: -106.386 bonds (distance) P-C4' energy: -121.301 flat angles C4'-P-C4' energy: -147.408 flat angles P-C4'-P energy: -102.863 tors. eta vs tors. theta energy: -199.865 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2080.665588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.665588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.154565 (E_RNA) where: Base-Base interactions energy: -1447.388 where: short stacking energy: -578.591 Base-Backbone interact. energy: -2.662 local terms energy: -634.104585 where: bonds (distance) C4'-P energy: -123.202 bonds (distance) P-C4' energy: -120.383 flat angles C4'-P-C4' energy: -138.945 flat angles P-C4'-P energy: -89.186 tors. eta vs tors. theta energy: -162.388 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2031.327993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.327993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.910222 (E_RNA) where: Base-Base interactions energy: -1418.414 where: short stacking energy: -567.312 Base-Backbone interact. energy: -0.955 local terms energy: -615.541600 where: bonds (distance) C4'-P energy: -122.797 bonds (distance) P-C4' energy: -120.795 flat angles C4'-P-C4' energy: -156.172 flat angles P-C4'-P energy: -62.898 tors. eta vs tors. theta energy: -152.880 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1971.468009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.468009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.192083 (E_RNA) where: Base-Base interactions energy: -1423.429 where: short stacking energy: -576.427 Base-Backbone interact. energy: -2.497 local terms energy: -558.266040 where: bonds (distance) C4'-P energy: -98.907 bonds (distance) P-C4' energy: -104.578 flat angles C4'-P-C4' energy: -134.721 flat angles P-C4'-P energy: -74.682 tors. eta vs tors. theta energy: -145.378 Dist. restrs. and SS energy: 12.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2799.555240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.555240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.337406 (E_RNA) where: Base-Base interactions energy: -1967.440 where: short stacking energy: -822.158 Base-Backbone interact. energy: -7.414 local terms energy: -828.483785 where: bonds (distance) C4'-P energy: -140.192 bonds (distance) P-C4' energy: -156.365 flat angles C4'-P-C4' energy: -172.658 flat angles P-C4'-P energy: -122.710 tors. eta vs tors. theta energy: -236.558 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2686.060809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.060809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.911695 (E_RNA) where: Base-Base interactions energy: -1868.610 where: short stacking energy: -774.778 Base-Backbone interact. energy: -1.361 local terms energy: -820.941415 where: bonds (distance) C4'-P energy: -139.719 bonds (distance) P-C4' energy: -150.483 flat angles C4'-P-C4' energy: -175.825 flat angles P-C4'-P energy: -122.614 tors. eta vs tors. theta energy: -232.301 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2668.019435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.019435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.712006 (E_RNA) where: Base-Base interactions energy: -1886.613 where: short stacking energy: -766.233 Base-Backbone interact. energy: -3.813 local terms energy: -779.285998 where: bonds (distance) C4'-P energy: -160.338 bonds (distance) P-C4' energy: -130.774 flat angles C4'-P-C4' energy: -156.390 flat angles P-C4'-P energy: -112.147 tors. eta vs tors. theta energy: -219.637 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2464.324110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.324110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.701137 (E_RNA) where: Base-Base interactions energy: -1705.840 where: short stacking energy: -730.261 Base-Backbone interact. energy: -3.398 local terms energy: -760.462691 where: bonds (distance) C4'-P energy: -128.965 bonds (distance) P-C4' energy: -136.169 flat angles C4'-P-C4' energy: -169.067 flat angles P-C4'-P energy: -116.769 tors. eta vs tors. theta energy: -209.494 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2414.276941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.276941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.174256 (E_RNA) where: Base-Base interactions energy: -1655.827 where: short stacking energy: -709.939 Base-Backbone interact. energy: -1.016 local terms energy: -759.331275 where: bonds (distance) C4'-P energy: -146.292 bonds (distance) P-C4' energy: -136.216 flat angles C4'-P-C4' energy: -159.449 flat angles P-C4'-P energy: -114.213 tors. eta vs tors. theta energy: -203.161 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2335.225964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.225964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.339687 (E_RNA) where: Base-Base interactions energy: -1601.831 where: short stacking energy: -681.365 Base-Backbone interact. energy: 0.803 local terms energy: -738.312259 where: bonds (distance) C4'-P energy: -134.136 bonds (distance) P-C4' energy: -142.528 flat angles C4'-P-C4' energy: -154.984 flat angles P-C4'-P energy: -104.037 tors. eta vs tors. theta energy: -202.627 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2225.736083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.736083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.302912 (E_RNA) where: Base-Base interactions energy: -1553.153 where: short stacking energy: -641.986 Base-Backbone interact. energy: -3.390 local terms energy: -675.760518 where: bonds (distance) C4'-P energy: -138.129 bonds (distance) P-C4' energy: -116.123 flat angles C4'-P-C4' energy: -156.247 flat angles P-C4'-P energy: -89.814 tors. eta vs tors. theta energy: -175.447 Dist. restrs. and SS energy: 6.567 (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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2123.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.906844 (E_RNA) where: Base-Base interactions energy: -1493.070 where: short stacking energy: -635.998 Base-Backbone interact. energy: -1.624 local terms energy: -631.212500 where: bonds (distance) C4'-P energy: -116.754 bonds (distance) P-C4' energy: -115.742 flat angles C4'-P-C4' energy: -130.017 flat angles P-C4'-P energy: -97.824 tors. eta vs tors. theta energy: -170.875 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2051.987651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.987651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.521054 (E_RNA) where: Base-Base interactions energy: -1452.004 where: short stacking energy: -579.101 Base-Backbone interact. energy: -4.650 local terms energy: -599.867786 where: bonds (distance) C4'-P energy: -102.208 bonds (distance) P-C4' energy: -116.111 flat angles C4'-P-C4' energy: -151.084 flat angles P-C4'-P energy: -86.719 tors. eta vs tors. theta energy: -143.747 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1978.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.630556 (E_RNA) where: Base-Base interactions energy: -1393.759 where: short stacking energy: -546.632 Base-Backbone interact. energy: -0.105 local terms energy: -587.766784 where: bonds (distance) C4'-P energy: -99.129 bonds (distance) P-C4' energy: -128.557 flat angles C4'-P-C4' energy: -120.598 flat angles P-C4'-P energy: -88.660 tors. eta vs tors. theta energy: -150.823 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2784.138647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.138647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.777684 (E_RNA) where: Base-Base interactions energy: -1929.711 where: short stacking energy: -818.405 Base-Backbone interact. energy: -8.249 local terms energy: -849.817480 where: bonds (distance) C4'-P energy: -147.449 bonds (distance) P-C4' energy: -158.988 flat angles C4'-P-C4' energy: -182.217 flat angles P-C4'-P energy: -120.608 tors. eta vs tors. theta energy: -240.555 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2717.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.280173 (E_RNA) where: Base-Base interactions energy: -1900.809 where: short stacking energy: -800.072 Base-Backbone interact. energy: -2.961 local terms energy: -817.510071 where: bonds (distance) C4'-P energy: -144.908 bonds (distance) P-C4' energy: -143.702 flat angles C4'-P-C4' energy: -171.851 flat angles P-C4'-P energy: -118.394 tors. eta vs tors. theta energy: -238.655 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2633.022244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.022244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.589432 (E_RNA) where: Base-Base interactions energy: -1828.998 where: short stacking energy: -767.263 Base-Backbone interact. energy: -0.542 local terms energy: -807.049743 where: bonds (distance) C4'-P energy: -149.922 bonds (distance) P-C4' energy: -154.316 flat angles C4'-P-C4' energy: -172.016 flat angles P-C4'-P energy: -101.244 tors. eta vs tors. theta energy: -229.552 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2432.517700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.517700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.614667 (E_RNA) where: Base-Base interactions energy: -1659.842 where: short stacking energy: -707.973 Base-Backbone interact. energy: -1.792 local terms energy: -773.979880 where: bonds (distance) C4'-P energy: -151.321 bonds (distance) P-C4' energy: -130.578 flat angles C4'-P-C4' energy: -155.462 flat angles P-C4'-P energy: -114.646 tors. eta vs tors. theta energy: -221.973 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2413.607123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.607123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.904690 (E_RNA) where: Base-Base interactions energy: -1677.875 where: short stacking energy: -703.068 Base-Backbone interact. energy: -5.932 local terms energy: -733.096880 where: bonds (distance) C4'-P energy: -120.817 bonds (distance) P-C4' energy: -129.406 flat angles C4'-P-C4' energy: -163.702 flat angles P-C4'-P energy: -110.215 tors. eta vs tors. theta energy: -208.957 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2305.274242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.274242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.595857 (E_RNA) where: Base-Base interactions energy: -1590.420 where: short stacking energy: -666.430 Base-Backbone interact. energy: 0.586 local terms energy: -718.761929 where: bonds (distance) C4'-P energy: -139.670 bonds (distance) P-C4' energy: -132.617 flat angles C4'-P-C4' energy: -149.687 flat angles P-C4'-P energy: -95.624 tors. eta vs tors. theta energy: -201.164 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2211.221854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.221854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.622193 (E_RNA) where: Base-Base interactions energy: -1511.478 where: short stacking energy: -639.141 Base-Backbone interact. energy: -2.850 local terms energy: -701.294575 where: bonds (distance) C4'-P energy: -148.527 bonds (distance) P-C4' energy: -127.394 flat angles C4'-P-C4' energy: -147.677 flat angles P-C4'-P energy: -101.048 tors. eta vs tors. theta energy: -176.648 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2092.323079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.323079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.399886 (E_RNA) where: Base-Base interactions energy: -1477.728 where: short stacking energy: -631.204 Base-Backbone interact. energy: -0.788 local terms energy: -620.883213 where: bonds (distance) C4'-P energy: -102.105 bonds (distance) P-C4' energy: -136.311 flat angles C4'-P-C4' energy: -128.190 flat angles P-C4'-P energy: -77.169 tors. eta vs tors. theta energy: -177.107 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2052.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.820621 (E_RNA) where: Base-Base interactions energy: -1444.307 where: short stacking energy: -577.178 Base-Backbone interact. energy: -4.438 local terms energy: -610.075662 where: bonds (distance) C4'-P energy: -135.899 bonds (distance) P-C4' energy: -95.377 flat angles C4'-P-C4' energy: -133.345 flat angles P-C4'-P energy: -89.512 tors. eta vs tors. theta energy: -155.942 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1945.807038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.807038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.122908 (E_RNA) where: Base-Base interactions energy: -1379.258 where: short stacking energy: -547.890 Base-Backbone interact. energy: -1.586 local terms energy: -569.278977 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -137.673 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -68.713 tors. eta vs tors. theta energy: -143.027 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2767.403687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.403687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.791971 (E_RNA) where: Base-Base interactions energy: -1934.824 where: short stacking energy: -811.853 Base-Backbone interact. energy: -6.275 local terms energy: -829.692420 where: bonds (distance) C4'-P energy: -141.717 bonds (distance) P-C4' energy: -149.117 flat angles C4'-P-C4' energy: -172.711 flat angles P-C4'-P energy: -124.172 tors. eta vs tors. theta energy: -241.975 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2735.992628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.992628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.282595 (E_RNA) where: Base-Base interactions energy: -1893.582 where: short stacking energy: -801.546 Base-Backbone interact. energy: -1.933 local terms energy: -845.767651 where: bonds (distance) C4'-P energy: -161.948 bonds (distance) P-C4' energy: -140.975 flat angles C4'-P-C4' energy: -181.674 flat angles P-C4'-P energy: -123.368 tors. eta vs tors. theta energy: -237.803 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2614.760410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.760410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.251340 (E_RNA) where: Base-Base interactions energy: -1827.599 where: short stacking energy: -761.347 Base-Backbone interact. energy: -3.135 local terms energy: -786.517409 where: bonds (distance) C4'-P energy: -156.491 bonds (distance) P-C4' energy: -139.617 flat angles C4'-P-C4' energy: -167.056 flat angles P-C4'-P energy: -110.856 tors. eta vs tors. theta energy: -212.498 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2487.214576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.214576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.187734 (E_RNA) where: Base-Base interactions energy: -1720.694 where: short stacking energy: -759.142 Base-Backbone interact. energy: -5.844 local terms energy: -763.649745 where: bonds (distance) C4'-P energy: -133.231 bonds (distance) P-C4' energy: -137.186 flat angles C4'-P-C4' energy: -154.995 flat angles P-C4'-P energy: -115.683 tors. eta vs tors. theta energy: -222.555 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2429.667812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.667812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.062549 (E_RNA) where: Base-Base interactions energy: -1684.985 where: short stacking energy: -726.810 Base-Backbone interact. energy: 4.290 local terms energy: -750.367676 where: bonds (distance) C4'-P energy: -134.490 bonds (distance) P-C4' energy: -129.768 flat angles C4'-P-C4' energy: -165.893 flat angles P-C4'-P energy: -108.145 tors. eta vs tors. theta energy: -212.072 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2345.494788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.494788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.314760 (E_RNA) where: Base-Base interactions energy: -1622.069 where: short stacking energy: -664.899 Base-Backbone interact. energy: -1.031 local terms energy: -726.214494 where: bonds (distance) C4'-P energy: -146.214 bonds (distance) P-C4' energy: -118.320 flat angles C4'-P-C4' energy: -166.444 flat angles P-C4'-P energy: -106.806 tors. eta vs tors. theta energy: -188.430 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2228.846536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.846536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.213214 (E_RNA) where: Base-Base interactions energy: -1538.803 where: short stacking energy: -664.171 Base-Backbone interact. energy: 0.103 local terms energy: -697.512943 where: bonds (distance) C4'-P energy: -131.708 bonds (distance) P-C4' energy: -118.900 flat angles C4'-P-C4' energy: -148.670 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -195.712 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2120.877352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.877352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.161155 (E_RNA) where: Base-Base interactions energy: -1468.685 where: short stacking energy: -599.013 Base-Backbone interact. energy: -2.422 local terms energy: -656.053436 where: bonds (distance) C4'-P energy: -125.063 bonds (distance) P-C4' energy: -143.805 flat angles C4'-P-C4' energy: -141.845 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -156.348 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2049.907448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.907448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.721754 (E_RNA) where: Base-Base interactions energy: -1447.282 where: short stacking energy: -582.739 Base-Backbone interact. energy: -2.441 local terms energy: -603.998803 where: bonds (distance) C4'-P energy: -116.890 bonds (distance) P-C4' energy: -128.649 flat angles C4'-P-C4' energy: -130.926 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -160.260 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1978.449292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.449292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.487535 (E_RNA) where: Base-Base interactions energy: -1396.305 where: short stacking energy: -526.016 Base-Backbone interact. energy: 2.497 local terms energy: -588.679252 where: bonds (distance) C4'-P energy: -115.426 bonds (distance) P-C4' energy: -127.184 flat angles C4'-P-C4' energy: -132.278 flat angles P-C4'-P energy: -77.306 tors. eta vs tors. theta energy: -136.486 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2782.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.686804 (E_RNA) where: Base-Base interactions energy: -1962.957 where: short stacking energy: -798.638 Base-Backbone interact. energy: -6.064 local terms energy: -816.666464 where: bonds (distance) C4'-P energy: -145.100 bonds (distance) P-C4' energy: -153.181 flat angles C4'-P-C4' energy: -161.438 flat angles P-C4'-P energy: -119.352 tors. eta vs tors. theta energy: -237.596 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2723.126868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.126868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.986247 (E_RNA) where: Base-Base interactions energy: -1893.719 where: short stacking energy: -770.071 Base-Backbone interact. energy: -5.258 local terms energy: -828.009339 where: bonds (distance) C4'-P energy: -154.233 bonds (distance) P-C4' energy: -140.830 flat angles C4'-P-C4' energy: -174.469 flat angles P-C4'-P energy: -114.621 tors. eta vs tors. theta energy: -243.857 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2610.319803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.319803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.681892 (E_RNA) where: Base-Base interactions energy: -1815.570 where: short stacking energy: -772.944 Base-Backbone interact. energy: 0.353 local terms energy: -797.464237 where: bonds (distance) C4'-P energy: -136.717 bonds (distance) P-C4' energy: -153.340 flat angles C4'-P-C4' energy: -162.642 flat angles P-C4'-P energy: -107.503 tors. eta vs tors. theta energy: -237.263 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2459.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.419161 (E_RNA) where: Base-Base interactions energy: -1696.721 where: short stacking energy: -734.666 Base-Backbone interact. energy: -1.248 local terms energy: -763.450452 where: bonds (distance) C4'-P energy: -139.599 bonds (distance) P-C4' energy: -147.575 flat angles C4'-P-C4' energy: -170.922 flat angles P-C4'-P energy: -94.647 tors. eta vs tors. theta energy: -210.708 Dist. restrs. and SS energy: 2.267 (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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2387.265501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.265501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.279919 (E_RNA) where: Base-Base interactions energy: -1659.959 where: short stacking energy: -696.063 Base-Backbone interact. energy: -2.653 local terms energy: -725.668459 where: bonds (distance) C4'-P energy: -141.658 bonds (distance) P-C4' energy: -132.419 flat angles C4'-P-C4' energy: -164.341 flat angles P-C4'-P energy: -96.495 tors. eta vs tors. theta energy: -190.755 Dist. restrs. and SS energy: 1.014 (S_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: 391 Temperature: 1.150000 Total energy: -2299.333476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.333476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.675175 (E_RNA) where: Base-Base interactions energy: -1582.862 where: short stacking energy: -642.583 Base-Backbone interact. energy: -2.351 local terms energy: -716.462042 where: bonds (distance) C4'-P energy: -141.660 bonds (distance) P-C4' energy: -143.655 flat angles C4'-P-C4' energy: -150.996 flat angles P-C4'-P energy: -99.490 tors. eta vs tors. theta energy: -180.661 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2229.208124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.208124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.744677 (E_RNA) where: Base-Base interactions energy: -1536.344 where: short stacking energy: -659.641 Base-Backbone interact. energy: -2.215 local terms energy: -698.185991 where: bonds (distance) C4'-P energy: -115.133 bonds (distance) P-C4' energy: -121.540 flat angles C4'-P-C4' energy: -171.899 flat angles P-C4'-P energy: -108.158 tors. eta vs tors. theta energy: -181.456 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2159.045077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.045077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.495003 (E_RNA) where: Base-Base interactions energy: -1503.490 where: short stacking energy: -604.609 Base-Backbone interact. energy: 0.425 local terms energy: -662.429259 where: bonds (distance) C4'-P energy: -121.545 bonds (distance) P-C4' energy: -127.208 flat angles C4'-P-C4' energy: -149.344 flat angles P-C4'-P energy: -99.581 tors. eta vs tors. theta energy: -164.752 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2022.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.167444 (E_RNA) where: Base-Base interactions energy: -1425.911 where: short stacking energy: -588.341 Base-Backbone interact. energy: -0.436 local terms energy: -600.820314 where: bonds (distance) C4'-P energy: -94.267 bonds (distance) P-C4' energy: -112.889 flat angles C4'-P-C4' energy: -154.774 flat angles P-C4'-P energy: -73.271 tors. eta vs tors. theta energy: -165.619 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1955.782546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.782546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.493019 (E_RNA) where: Base-Base interactions energy: -1417.548 where: short stacking energy: -570.062 Base-Backbone interact. energy: -2.196 local terms energy: -542.749549 where: bonds (distance) C4'-P energy: -86.791 bonds (distance) P-C4' energy: -131.056 flat angles C4'-P-C4' energy: -105.520 flat angles P-C4'-P energy: -69.822 tors. eta vs tors. theta energy: -149.561 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2765.394918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.394918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.463880 (E_RNA) where: Base-Base interactions energy: -1969.742 where: short stacking energy: -803.260 Base-Backbone interact. energy: -0.096 local terms energy: -798.625696 where: bonds (distance) C4'-P energy: -133.776 bonds (distance) P-C4' energy: -154.804 flat angles C4'-P-C4' energy: -171.535 flat angles P-C4'-P energy: -110.995 tors. eta vs tors. theta energy: -227.516 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2711.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.551173 (E_RNA) where: Base-Base interactions energy: -1886.018 where: short stacking energy: -803.246 Base-Backbone interact. energy: -2.255 local terms energy: -826.278189 where: bonds (distance) C4'-P energy: -146.617 bonds (distance) P-C4' energy: -143.643 flat angles C4'-P-C4' energy: -177.356 flat angles P-C4'-P energy: -113.379 tors. eta vs tors. theta energy: -245.284 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2616.700935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.700935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.207148 (E_RNA) where: Base-Base interactions energy: -1797.971 where: short stacking energy: -751.900 Base-Backbone interact. energy: -4.392 local terms energy: -816.844249 where: bonds (distance) C4'-P energy: -151.582 bonds (distance) P-C4' energy: -151.592 flat angles C4'-P-C4' energy: -178.167 flat angles P-C4'-P energy: -112.381 tors. eta vs tors. theta energy: -223.122 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2432.567016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.567016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.109273 (E_RNA) where: Base-Base interactions energy: -1702.263 where: short stacking energy: -712.750 Base-Backbone interact. energy: -0.159 local terms energy: -733.687848 where: bonds (distance) C4'-P energy: -134.893 bonds (distance) P-C4' energy: -128.089 flat angles C4'-P-C4' energy: -155.326 flat angles P-C4'-P energy: -116.171 tors. eta vs tors. theta energy: -199.209 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2346.638522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.638522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.613805 (E_RNA) where: Base-Base interactions energy: -1648.992 where: short stacking energy: -699.307 Base-Backbone interact. energy: 0.546 local terms energy: -700.167767 where: bonds (distance) C4'-P energy: -135.431 bonds (distance) P-C4' energy: -125.498 flat angles C4'-P-C4' energy: -157.808 flat angles P-C4'-P energy: -84.762 tors. eta vs tors. theta energy: -196.669 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2307.413315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.413315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.611426 (E_RNA) where: Base-Base interactions energy: -1582.918 where: short stacking energy: -670.199 Base-Backbone interact. energy: -2.410 local terms energy: -726.282679 where: bonds (distance) C4'-P energy: -138.476 bonds (distance) P-C4' energy: -133.939 flat angles C4'-P-C4' energy: -153.001 flat angles P-C4'-P energy: -91.404 tors. eta vs tors. theta energy: -209.462 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2200.682841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.682841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.742517 (E_RNA) where: Base-Base interactions energy: -1531.689 where: short stacking energy: -620.268 Base-Backbone interact. energy: -4.141 local terms energy: -671.912469 where: bonds (distance) C4'-P energy: -123.831 bonds (distance) P-C4' energy: -138.043 flat angles C4'-P-C4' energy: -145.488 flat angles P-C4'-P energy: -91.419 tors. eta vs tors. theta energy: -173.132 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2113.057592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.057592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.955362 (E_RNA) where: Base-Base interactions energy: -1465.528 where: short stacking energy: -599.185 Base-Backbone interact. energy: 0.167 local terms energy: -652.594350 where: bonds (distance) C4'-P energy: -121.096 bonds (distance) P-C4' energy: -127.706 flat angles C4'-P-C4' energy: -138.204 flat angles P-C4'-P energy: -98.546 tors. eta vs tors. theta energy: -167.043 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2027.238777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.238777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.364691 (E_RNA) where: Base-Base interactions energy: -1422.294 where: short stacking energy: -560.635 Base-Backbone interact. energy: -1.400 local terms energy: -607.670862 where: bonds (distance) C4'-P energy: -127.335 bonds (distance) P-C4' energy: -128.602 flat angles C4'-P-C4' energy: -132.127 flat angles P-C4'-P energy: -80.360 tors. eta vs tors. theta energy: -139.247 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1962.420216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.420216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.019749 (E_RNA) where: Base-Base interactions energy: -1381.067 where: short stacking energy: -547.767 Base-Backbone interact. energy: -1.492 local terms energy: -582.461466 where: bonds (distance) C4'-P energy: -116.631 bonds (distance) P-C4' energy: -131.266 flat angles C4'-P-C4' energy: -119.828 flat angles P-C4'-P energy: -72.423 tors. eta vs tors. theta energy: -142.313 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2804.367459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.367459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.620768 (E_RNA) where: Base-Base interactions energy: -1960.189 where: short stacking energy: -823.902 Base-Backbone interact. energy: -4.068 local terms energy: -843.363662 where: bonds (distance) C4'-P energy: -148.912 bonds (distance) P-C4' energy: -152.301 flat angles C4'-P-C4' energy: -178.639 flat angles P-C4'-P energy: -120.845 tors. eta vs tors. theta energy: -242.668 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2716.551931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.359219 (E_RNA) where: Base-Base interactions energy: -1917.767 where: short stacking energy: -800.608 Base-Backbone interact. energy: -3.840 local terms energy: -801.751902 where: bonds (distance) C4'-P energy: -143.118 bonds (distance) P-C4' energy: -143.669 flat angles C4'-P-C4' energy: -161.787 flat angles P-C4'-P energy: -115.251 tors. eta vs tors. theta energy: -237.927 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2633.276782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.276782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.001606 (E_RNA) where: Base-Base interactions energy: -1854.375 where: short stacking energy: -767.049 Base-Backbone interact. energy: -6.587 local terms energy: -775.039125 where: bonds (distance) C4'-P energy: -138.483 bonds (distance) P-C4' energy: -146.591 flat angles C4'-P-C4' energy: -161.145 flat angles P-C4'-P energy: -104.338 tors. eta vs tors. theta energy: -224.483 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2441.977385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.977385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.624814 (E_RNA) where: Base-Base interactions energy: -1695.763 where: short stacking energy: -708.102 Base-Backbone interact. energy: -1.393 local terms energy: -747.469282 where: bonds (distance) C4'-P energy: -140.773 bonds (distance) P-C4' energy: -119.377 flat angles C4'-P-C4' energy: -167.110 flat angles P-C4'-P energy: -112.734 tors. eta vs tors. theta energy: -207.475 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2384.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.245531 (E_RNA) where: Base-Base interactions energy: -1646.153 where: short stacking energy: -674.277 Base-Backbone interact. energy: -0.508 local terms energy: -741.584446 where: bonds (distance) C4'-P energy: -136.905 bonds (distance) P-C4' energy: -141.344 flat angles C4'-P-C4' energy: -148.444 flat angles P-C4'-P energy: -115.944 tors. eta vs tors. theta energy: -198.947 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2270.709946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.709946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.460535 (E_RNA) where: Base-Base interactions energy: -1587.461 where: short stacking energy: -645.044 Base-Backbone interact. energy: -3.751 local terms energy: -683.248144 where: bonds (distance) C4'-P energy: -123.811 bonds (distance) P-C4' energy: -130.489 flat angles C4'-P-C4' energy: -159.680 flat angles P-C4'-P energy: -98.177 tors. eta vs tors. theta energy: -171.092 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2174.882389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.882389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.055805 (E_RNA) where: Base-Base interactions energy: -1509.467 where: short stacking energy: -605.572 Base-Backbone interact. energy: -2.186 local terms energy: -672.401979 where: bonds (distance) C4'-P energy: -107.937 bonds (distance) P-C4' energy: -146.750 flat angles C4'-P-C4' energy: -141.439 flat angles P-C4'-P energy: -103.297 tors. eta vs tors. theta energy: -172.979 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2116.748195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.748195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.405592 (E_RNA) where: Base-Base interactions energy: -1461.318 where: short stacking energy: -585.877 Base-Backbone interact. energy: 0.920 local terms energy: -661.007773 where: bonds (distance) C4'-P energy: -129.290 bonds (distance) P-C4' energy: -116.955 flat angles C4'-P-C4' energy: -132.515 flat angles P-C4'-P energy: -105.557 tors. eta vs tors. theta energy: -176.692 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2018.872220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.872220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.998021 (E_RNA) where: Base-Base interactions energy: -1408.735 where: short stacking energy: -563.224 Base-Backbone interact. energy: -3.574 local terms energy: -616.688672 where: bonds (distance) C4'-P energy: -101.045 bonds (distance) P-C4' energy: -138.184 flat angles C4'-P-C4' energy: -138.019 flat angles P-C4'-P energy: -78.306 tors. eta vs tors. theta energy: -161.134 Dist. restrs. and SS energy: 10.126 (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: 393 Temperature: 1.350000 Total energy: -1939.254165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.254165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.477545 (E_RNA) where: Base-Base interactions energy: -1359.424 where: short stacking energy: -527.767 Base-Backbone interact. energy: -4.831 local terms energy: -581.222626 where: bonds (distance) C4'-P energy: -121.568 bonds (distance) P-C4' energy: -116.916 flat angles C4'-P-C4' energy: -120.834 flat angles P-C4'-P energy: -83.808 tors. eta vs tors. theta energy: -138.097 Dist. restrs. and SS energy: 6.223 (S_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: 394 Temperature: 0.900000 Total energy: -2778.583534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.583534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.123116 (E_RNA) where: Base-Base interactions energy: -1943.211 where: short stacking energy: -826.510 Base-Backbone interact. energy: -2.469 local terms energy: -835.443502 where: bonds (distance) C4'-P energy: -153.851 bonds (distance) P-C4' energy: -158.432 flat angles C4'-P-C4' energy: -162.643 flat angles P-C4'-P energy: -113.378 tors. eta vs tors. theta energy: -247.139 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2754.414882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.414882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.506731 (E_RNA) where: Base-Base interactions energy: -1923.870 where: short stacking energy: -804.151 Base-Backbone interact. energy: -4.712 local terms energy: -828.924512 where: bonds (distance) C4'-P energy: -158.469 bonds (distance) P-C4' energy: -147.199 flat angles C4'-P-C4' energy: -175.803 flat angles P-C4'-P energy: -114.483 tors. eta vs tors. theta energy: -232.970 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2657.169276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.169276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.025029 (E_RNA) where: Base-Base interactions energy: -1859.575 where: short stacking energy: -793.738 Base-Backbone interact. energy: -4.449 local terms energy: -796.001126 where: bonds (distance) C4'-P energy: -149.764 bonds (distance) P-C4' energy: -129.644 flat angles C4'-P-C4' energy: -177.052 flat angles P-C4'-P energy: -96.506 tors. eta vs tors. theta energy: -243.035 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2497.533677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.533677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.267000 (E_RNA) where: Base-Base interactions energy: -1706.378 where: short stacking energy: -744.342 Base-Backbone interact. energy: -3.291 local terms energy: -790.597876 where: bonds (distance) C4'-P energy: -152.235 bonds (distance) P-C4' energy: -148.455 flat angles C4'-P-C4' energy: -160.947 flat angles P-C4'-P energy: -102.840 tors. eta vs tors. theta energy: -226.120 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2406.350492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.350492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.353795 (E_RNA) where: Base-Base interactions energy: -1660.751 where: short stacking energy: -717.418 Base-Backbone interact. energy: 0.894 local terms energy: -749.497472 where: bonds (distance) C4'-P energy: -140.773 bonds (distance) P-C4' energy: -127.227 flat angles C4'-P-C4' energy: -158.926 flat angles P-C4'-P energy: -118.099 tors. eta vs tors. theta energy: -204.472 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2313.321438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.321438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.419889 (E_RNA) where: Base-Base interactions energy: -1609.711 where: short stacking energy: -687.651 Base-Backbone interact. energy: -2.114 local terms energy: -704.594709 where: bonds (distance) C4'-P energy: -120.463 bonds (distance) P-C4' energy: -141.898 flat angles C4'-P-C4' energy: -158.491 flat angles P-C4'-P energy: -89.560 tors. eta vs tors. theta energy: -194.182 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2229.340150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.267939 (E_RNA) where: Base-Base interactions energy: -1566.830 where: short stacking energy: -641.506 Base-Backbone interact. energy: -0.452 local terms energy: -668.986289 where: bonds (distance) C4'-P energy: -120.672 bonds (distance) P-C4' energy: -131.645 flat angles C4'-P-C4' energy: -152.430 flat angles P-C4'-P energy: -80.645 tors. eta vs tors. theta energy: -183.594 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2119.164369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.164369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.806949 (E_RNA) where: Base-Base interactions energy: -1491.784 where: short stacking energy: -608.850 Base-Backbone interact. energy: -3.185 local terms energy: -627.837634 where: bonds (distance) C4'-P energy: -120.664 bonds (distance) P-C4' energy: -120.714 flat angles C4'-P-C4' energy: -144.389 flat angles P-C4'-P energy: -76.535 tors. eta vs tors. theta energy: -165.536 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2053.716524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.716524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.805739 (E_RNA) where: Base-Base interactions energy: -1448.731 where: short stacking energy: -574.618 Base-Backbone interact. energy: 6.169 local terms energy: -617.243735 where: bonds (distance) C4'-P energy: -108.725 bonds (distance) P-C4' energy: -113.716 flat angles C4'-P-C4' energy: -146.065 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -159.792 Dist. restrs. and SS energy: 6.089 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1932.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.684484 (E_RNA) where: Base-Base interactions energy: -1373.176 where: short stacking energy: -556.776 Base-Backbone interact. energy: 0.649 local terms energy: -564.157498 where: bonds (distance) C4'-P energy: -93.727 bonds (distance) P-C4' energy: -147.456 flat angles C4'-P-C4' energy: -131.670 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -138.233 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2765.689239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.689239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.885512 (E_RNA) where: Base-Base interactions energy: -1919.439 where: short stacking energy: -835.773 Base-Backbone interact. energy: -4.652 local terms energy: -848.794482 where: bonds (distance) C4'-P energy: -158.797 bonds (distance) P-C4' energy: -154.597 flat angles C4'-P-C4' energy: -174.930 flat angles P-C4'-P energy: -113.597 tors. eta vs tors. theta energy: -246.874 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2730.546310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.546310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.898410 (E_RNA) where: Base-Base interactions energy: -1897.585 where: short stacking energy: -786.496 Base-Backbone interact. energy: -4.090 local terms energy: -831.224078 where: bonds (distance) C4'-P energy: -160.619 bonds (distance) P-C4' energy: -149.418 flat angles C4'-P-C4' energy: -173.619 flat angles P-C4'-P energy: -108.973 tors. eta vs tors. theta energy: -238.595 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2670.626444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.626444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.818126 (E_RNA) where: Base-Base interactions energy: -1880.641 where: short stacking energy: -769.616 Base-Backbone interact. energy: -3.750 local terms energy: -789.427194 where: bonds (distance) C4'-P energy: -135.418 bonds (distance) P-C4' energy: -141.394 flat angles C4'-P-C4' energy: -171.764 flat angles P-C4'-P energy: -107.969 tors. eta vs tors. theta energy: -232.883 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2421.216888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.216888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.289049 (E_RNA) where: Base-Base interactions energy: -1680.616 where: short stacking energy: -717.792 Base-Backbone interact. energy: -2.050 local terms energy: -741.623339 where: bonds (distance) C4'-P energy: -129.999 bonds (distance) P-C4' energy: -138.963 flat angles C4'-P-C4' energy: -162.492 flat angles P-C4'-P energy: -109.360 tors. eta vs tors. theta energy: -200.809 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2405.688775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.688775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.590896 (E_RNA) where: Base-Base interactions energy: -1675.647 where: short stacking energy: -705.079 Base-Backbone interact. energy: -2.487 local terms energy: -736.457004 where: bonds (distance) C4'-P energy: -129.141 bonds (distance) P-C4' energy: -127.159 flat angles C4'-P-C4' energy: -166.513 flat angles P-C4'-P energy: -97.500 tors. eta vs tors. theta energy: -216.144 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2264.532205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.532205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.575567 (E_RNA) where: Base-Base interactions energy: -1599.558 where: short stacking energy: -667.239 Base-Backbone interact. energy: -3.846 local terms energy: -669.171255 where: bonds (distance) C4'-P energy: -121.568 bonds (distance) P-C4' energy: -136.545 flat angles C4'-P-C4' energy: -147.609 flat angles P-C4'-P energy: -82.546 tors. eta vs tors. theta energy: -180.903 Dist. restrs. and SS energy: 8.043 (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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2213.784058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.784058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.762930 (E_RNA) where: Base-Base interactions energy: -1532.803 where: short stacking energy: -648.287 Base-Backbone interact. energy: -0.914 local terms energy: -686.046670 where: bonds (distance) C4'-P energy: -129.999 bonds (distance) P-C4' energy: -130.036 flat angles C4'-P-C4' energy: -143.542 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -191.459 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2122.319543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.319543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.080752 (E_RNA) where: Base-Base interactions energy: -1457.134 where: short stacking energy: -568.445 Base-Backbone interact. energy: 5.615 local terms energy: -674.561973 where: bonds (distance) C4'-P energy: -137.977 bonds (distance) P-C4' energy: -150.063 flat angles C4'-P-C4' energy: -154.685 flat angles P-C4'-P energy: -82.860 tors. eta vs tors. theta energy: -148.978 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2084.616106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.616106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.663306 (E_RNA) where: Base-Base interactions energy: -1466.273 where: short stacking energy: -607.010 Base-Backbone interact. energy: -3.557 local terms energy: -618.833238 where: bonds (distance) C4'-P energy: -129.794 bonds (distance) P-C4' energy: -127.268 flat angles C4'-P-C4' energy: -132.273 flat angles P-C4'-P energy: -80.444 tors. eta vs tors. theta energy: -149.054 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1963.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.684903 (E_RNA) where: Base-Base interactions energy: -1389.058 where: short stacking energy: -561.974 Base-Backbone interact. energy: 0.516 local terms energy: -586.142973 where: bonds (distance) C4'-P energy: -121.680 bonds (distance) P-C4' energy: -138.305 flat angles C4'-P-C4' energy: -114.551 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -147.191 Dist. restrs. and SS energy: 10.755 (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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2796.396593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.396593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.098446 (E_RNA) where: Base-Base interactions energy: -1939.294 where: short stacking energy: -807.002 Base-Backbone interact. energy: -4.365 local terms energy: -854.439861 where: bonds (distance) C4'-P energy: -159.282 bonds (distance) P-C4' energy: -151.965 flat angles C4'-P-C4' energy: -180.656 flat angles P-C4'-P energy: -117.710 tors. eta vs tors. theta energy: -244.826 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2737.171382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.171382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.792968 (E_RNA) where: Base-Base interactions energy: -1920.978 where: short stacking energy: -841.202 Base-Backbone interact. energy: -5.044 local terms energy: -813.770120 where: bonds (distance) C4'-P energy: -139.126 bonds (distance) P-C4' energy: -155.980 flat angles C4'-P-C4' energy: -179.457 flat angles P-C4'-P energy: -97.674 tors. eta vs tors. theta energy: -241.533 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2654.481499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.297352 (E_RNA) where: Base-Base interactions energy: -1858.633 where: short stacking energy: -771.256 Base-Backbone interact. energy: -0.626 local terms energy: -799.038756 where: bonds (distance) C4'-P energy: -147.117 bonds (distance) P-C4' energy: -149.892 flat angles C4'-P-C4' energy: -164.351 flat angles P-C4'-P energy: -102.624 tors. eta vs tors. theta energy: -235.055 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2420.334734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.334734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.799985 (E_RNA) where: Base-Base interactions energy: -1678.319 where: short stacking energy: -698.567 Base-Backbone interact. energy: -1.607 local terms energy: -744.874005 where: bonds (distance) C4'-P energy: -133.811 bonds (distance) P-C4' energy: -143.575 flat angles C4'-P-C4' energy: -147.615 flat angles P-C4'-P energy: -114.596 tors. eta vs tors. theta energy: -205.277 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2425.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.733031 (E_RNA) where: Base-Base interactions energy: -1687.855 where: short stacking energy: -726.393 Base-Backbone interact. energy: -2.302 local terms energy: -739.575644 where: bonds (distance) C4'-P energy: -122.622 bonds (distance) P-C4' energy: -121.193 flat angles C4'-P-C4' energy: -166.058 flat angles P-C4'-P energy: -117.498 tors. eta vs tors. theta energy: -212.204 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2263.157184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.157184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.973488 (E_RNA) where: Base-Base interactions energy: -1566.897 where: short stacking energy: -646.719 Base-Backbone interact. energy: -1.098 local terms energy: -700.979174 where: bonds (distance) C4'-P energy: -126.015 bonds (distance) P-C4' energy: -148.356 flat angles C4'-P-C4' energy: -154.552 flat angles P-C4'-P energy: -93.918 tors. eta vs tors. theta energy: -178.139 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2194.983739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.983739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.468788 (E_RNA) where: Base-Base interactions energy: -1534.863 where: short stacking energy: -637.605 Base-Backbone interact. energy: -0.470 local terms energy: -664.136355 where: bonds (distance) C4'-P energy: -127.065 bonds (distance) P-C4' energy: -126.521 flat angles C4'-P-C4' energy: -152.982 flat angles P-C4'-P energy: -78.662 tors. eta vs tors. theta energy: -178.906 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2088.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.410236 (E_RNA) where: Base-Base interactions energy: -1458.622 where: short stacking energy: -584.518 Base-Backbone interact. energy: -6.044 local terms energy: -634.744678 where: bonds (distance) C4'-P energy: -133.526 bonds (distance) P-C4' energy: -114.853 flat angles C4'-P-C4' energy: -144.368 flat angles P-C4'-P energy: -90.094 tors. eta vs tors. theta energy: -151.903 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2051.278972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.278972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.501184 (E_RNA) where: Base-Base interactions energy: -1454.539 where: short stacking energy: -620.824 Base-Backbone interact. energy: -4.086 local terms energy: -595.875546 where: bonds (distance) C4'-P energy: -96.966 bonds (distance) P-C4' energy: -100.060 flat angles C4'-P-C4' energy: -136.318 flat angles P-C4'-P energy: -89.606 tors. eta vs tors. theta energy: -172.926 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1893.430367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.430367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.516051 (E_RNA) where: Base-Base interactions energy: -1353.899 where: short stacking energy: -545.657 Base-Backbone interact. energy: -2.954 local terms energy: -539.662661 where: bonds (distance) C4'-P energy: -90.458 bonds (distance) P-C4' energy: -102.182 flat angles C4'-P-C4' energy: -131.224 flat angles P-C4'-P energy: -83.342 tors. eta vs tors. theta energy: -132.456 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2796.171189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.171189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.282967 (E_RNA) where: Base-Base interactions energy: -1955.542 where: short stacking energy: -829.959 Base-Backbone interact. energy: -4.356 local terms energy: -838.384736 where: bonds (distance) C4'-P energy: -160.463 bonds (distance) P-C4' energy: -153.251 flat angles C4'-P-C4' energy: -172.051 flat angles P-C4'-P energy: -116.586 tors. eta vs tors. theta energy: -236.034 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2692.018874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.018874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.792914 (E_RNA) where: Base-Base interactions energy: -1863.769 where: short stacking energy: -775.431 Base-Backbone interact. energy: -7.734 local terms energy: -823.290040 where: bonds (distance) C4'-P energy: -151.356 bonds (distance) P-C4' energy: -150.800 flat angles C4'-P-C4' energy: -170.803 flat angles P-C4'-P energy: -117.313 tors. eta vs tors. theta energy: -233.017 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2648.678517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.678517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.900232 (E_RNA) where: Base-Base interactions energy: -1851.240 where: short stacking energy: -779.897 Base-Backbone interact. energy: -2.906 local terms energy: -799.754378 where: bonds (distance) C4'-P energy: -133.258 bonds (distance) P-C4' energy: -149.396 flat angles C4'-P-C4' energy: -175.031 flat angles P-C4'-P energy: -112.335 tors. eta vs tors. theta energy: -229.734 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2485.978586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.978586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.367667 (E_RNA) where: Base-Base interactions energy: -1745.045 where: short stacking energy: -738.425 Base-Backbone interact. energy: -4.236 local terms energy: -740.086885 where: bonds (distance) C4'-P energy: -122.590 bonds (distance) P-C4' energy: -132.695 flat angles C4'-P-C4' energy: -162.113 flat angles P-C4'-P energy: -98.070 tors. eta vs tors. theta energy: -224.619 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2380.028275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.028275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.577095 (E_RNA) where: Base-Base interactions energy: -1646.584 where: short stacking energy: -712.861 Base-Backbone interact. energy: 1.428 local terms energy: -737.421547 where: bonds (distance) C4'-P energy: -127.880 bonds (distance) P-C4' energy: -156.802 flat angles C4'-P-C4' energy: -144.808 flat angles P-C4'-P energy: -94.782 tors. eta vs tors. theta energy: -213.149 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2311.156818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.156818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.538736 (E_RNA) where: Base-Base interactions energy: -1584.935 where: short stacking energy: -675.624 Base-Backbone interact. energy: -1.545 local terms energy: -732.059109 where: bonds (distance) C4'-P energy: -130.190 bonds (distance) P-C4' energy: -134.117 flat angles C4'-P-C4' energy: -154.942 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -211.954 Dist. restrs. and SS energy: 7.382 (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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2272.345574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.345574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.806230 (E_RNA) where: Base-Base interactions energy: -1600.047 where: short stacking energy: -664.555 Base-Backbone interact. energy: -0.781 local terms energy: -673.978063 where: bonds (distance) C4'-P energy: -111.835 bonds (distance) P-C4' energy: -127.425 flat angles C4'-P-C4' energy: -145.156 flat angles P-C4'-P energy: -93.282 tors. eta vs tors. theta energy: -196.281 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2149.990421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.990421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.613326 (E_RNA) where: Base-Base interactions energy: -1517.889 where: short stacking energy: -614.631 Base-Backbone interact. energy: 0.491 local terms energy: -638.215011 where: bonds (distance) C4'-P energy: -105.221 bonds (distance) P-C4' energy: -123.226 flat angles C4'-P-C4' energy: -139.935 flat angles P-C4'-P energy: -87.063 tors. eta vs tors. theta energy: -182.770 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2051.825033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.825033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.173622 (E_RNA) where: Base-Base interactions energy: -1443.638 where: short stacking energy: -584.446 Base-Backbone interact. energy: 1.551 local terms energy: -619.086664 where: bonds (distance) C4'-P energy: -112.493 bonds (distance) P-C4' energy: -120.321 flat angles C4'-P-C4' energy: -138.782 flat angles P-C4'-P energy: -82.657 tors. eta vs tors. theta energy: -164.833 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1863.499500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.499500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.914577 (E_RNA) where: Base-Base interactions energy: -1297.020 where: short stacking energy: -504.049 Base-Backbone interact. energy: -0.706 local terms energy: -571.187901 where: bonds (distance) C4'-P energy: -123.056 bonds (distance) P-C4' energy: -114.399 flat angles C4'-P-C4' energy: -126.503 flat angles P-C4'-P energy: -76.837 tors. eta vs tors. theta energy: -130.394 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2777.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.404522 (E_RNA) where: Base-Base interactions energy: -1988.065 where: short stacking energy: -822.021 Base-Backbone interact. energy: -1.126 local terms energy: -793.213579 where: bonds (distance) C4'-P energy: -144.783 bonds (distance) P-C4' energy: -147.786 flat angles C4'-P-C4' energy: -162.563 flat angles P-C4'-P energy: -102.206 tors. eta vs tors. theta energy: -235.875 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2690.294031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.294031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.528548 (E_RNA) where: Base-Base interactions energy: -1875.016 where: short stacking energy: -782.416 Base-Backbone interact. energy: -4.594 local terms energy: -814.918151 where: bonds (distance) C4'-P energy: -144.992 bonds (distance) P-C4' energy: -154.171 flat angles C4'-P-C4' energy: -158.321 flat angles P-C4'-P energy: -118.779 tors. eta vs tors. theta energy: -238.655 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2613.846330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.846330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.146555 (E_RNA) where: Base-Base interactions energy: -1812.512 where: short stacking energy: -750.745 Base-Backbone interact. energy: -3.259 local terms energy: -801.375667 where: bonds (distance) C4'-P energy: -132.376 bonds (distance) P-C4' energy: -159.591 flat angles C4'-P-C4' energy: -170.647 flat angles P-C4'-P energy: -105.523 tors. eta vs tors. theta energy: -233.239 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2474.752482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.752482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.090983 (E_RNA) where: Base-Base interactions energy: -1733.973 where: short stacking energy: -746.655 Base-Backbone interact. energy: 1.336 local terms energy: -744.453995 where: bonds (distance) C4'-P energy: -128.984 bonds (distance) P-C4' energy: -124.024 flat angles C4'-P-C4' energy: -164.315 flat angles P-C4'-P energy: -109.449 tors. eta vs tors. theta energy: -217.682 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2388.323368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.323368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.394628 (E_RNA) where: Base-Base interactions energy: -1644.112 where: short stacking energy: -712.366 Base-Backbone interact. energy: -1.756 local terms energy: -747.526902 where: bonds (distance) C4'-P energy: -139.025 bonds (distance) P-C4' energy: -136.514 flat angles C4'-P-C4' energy: -164.082 flat angles P-C4'-P energy: -104.825 tors. eta vs tors. theta energy: -203.081 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2291.185373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.185373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.133979 (E_RNA) where: Base-Base interactions energy: -1603.885 where: short stacking energy: -665.126 Base-Backbone interact. energy: -1.419 local terms energy: -688.829364 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -126.579 flat angles C4'-P-C4' energy: -160.493 flat angles P-C4'-P energy: -85.023 tors. eta vs tors. theta energy: -188.926 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2192.660456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.660456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.564667 (E_RNA) where: Base-Base interactions energy: -1517.789 where: short stacking energy: -621.502 Base-Backbone interact. energy: 3.495 local terms energy: -685.270687 where: bonds (distance) C4'-P energy: -131.825 bonds (distance) P-C4' energy: -126.707 flat angles C4'-P-C4' energy: -147.834 flat angles P-C4'-P energy: -98.990 tors. eta vs tors. theta energy: -179.915 Dist. restrs. and SS energy: 6.904 (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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2148.170556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.170556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.725837 (E_RNA) where: Base-Base interactions energy: -1462.680 where: short stacking energy: -598.529 Base-Backbone interact. energy: -0.249 local terms energy: -689.797577 where: bonds (distance) C4'-P energy: -122.955 bonds (distance) P-C4' energy: -135.717 flat angles C4'-P-C4' energy: -159.193 flat angles P-C4'-P energy: -97.238 tors. eta vs tors. theta energy: -174.695 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2131.632099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.632099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.527732 (E_RNA) where: Base-Base interactions energy: -1495.845 where: short stacking energy: -627.489 Base-Backbone interact. energy: -1.960 local terms energy: -637.722520 where: bonds (distance) C4'-P energy: -132.374 bonds (distance) P-C4' energy: -111.664 flat angles C4'-P-C4' energy: -140.515 flat angles P-C4'-P energy: -80.311 tors. eta vs tors. theta energy: -172.858 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1885.750462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.750462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.946761 (E_RNA) where: Base-Base interactions energy: -1318.193 where: short stacking energy: -518.470 Base-Backbone interact. energy: 1.870 local terms energy: -574.624033 where: bonds (distance) C4'-P energy: -122.364 bonds (distance) P-C4' energy: -118.372 flat angles C4'-P-C4' energy: -133.846 flat angles P-C4'-P energy: -70.533 tors. eta vs tors. theta energy: -129.509 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2767.026113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.769857 (E_RNA) where: Base-Base interactions energy: -1941.125 where: short stacking energy: -805.194 Base-Backbone interact. energy: -3.728 local terms energy: -824.916855 where: bonds (distance) C4'-P energy: -141.100 bonds (distance) P-C4' energy: -153.199 flat angles C4'-P-C4' energy: -185.132 flat angles P-C4'-P energy: -113.965 tors. eta vs tors. theta energy: -231.521 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2714.644861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.644861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.690389 (E_RNA) where: Base-Base interactions energy: -1879.084 where: short stacking energy: -798.733 Base-Backbone interact. energy: -5.044 local terms energy: -834.562456 where: bonds (distance) C4'-P energy: -140.224 bonds (distance) P-C4' energy: -146.507 flat angles C4'-P-C4' energy: -180.147 flat angles P-C4'-P energy: -112.449 tors. eta vs tors. theta energy: -255.236 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: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2623.017894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.017894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.215816 (E_RNA) where: Base-Base interactions energy: -1832.082 where: short stacking energy: -750.300 Base-Backbone interact. energy: -3.823 local terms energy: -790.310726 where: bonds (distance) C4'-P energy: -151.741 bonds (distance) P-C4' energy: -146.919 flat angles C4'-P-C4' energy: -164.253 flat angles P-C4'-P energy: -105.642 tors. eta vs tors. theta energy: -221.756 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2500.111830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.111830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.117201 (E_RNA) where: Base-Base interactions energy: -1747.294 where: short stacking energy: -702.436 Base-Backbone interact. energy: -4.016 local terms energy: -751.807134 where: bonds (distance) C4'-P energy: -123.875 bonds (distance) P-C4' energy: -134.811 flat angles C4'-P-C4' energy: -162.577 flat angles P-C4'-P energy: -120.041 tors. eta vs tors. theta energy: -210.502 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2375.184603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.184603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.470248 (E_RNA) where: Base-Base interactions energy: -1676.242 where: short stacking energy: -708.903 Base-Backbone interact. energy: -2.972 local terms energy: -699.256702 where: bonds (distance) C4'-P energy: -129.881 bonds (distance) P-C4' energy: -127.050 flat angles C4'-P-C4' energy: -134.873 flat angles P-C4'-P energy: -109.918 tors. eta vs tors. theta energy: -197.536 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2306.427094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.427094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.924078 (E_RNA) where: Base-Base interactions energy: -1607.117 where: short stacking energy: -670.907 Base-Backbone interact. energy: -0.376 local terms energy: -702.431097 where: bonds (distance) C4'-P energy: -128.736 bonds (distance) P-C4' energy: -129.170 flat angles C4'-P-C4' energy: -144.367 flat angles P-C4'-P energy: -102.045 tors. eta vs tors. theta energy: -198.113 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2225.783169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.783169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.698662 (E_RNA) where: Base-Base interactions energy: -1561.509 where: short stacking energy: -622.539 Base-Backbone interact. energy: -3.289 local terms energy: -664.900531 where: bonds (distance) C4'-P energy: -111.406 bonds (distance) P-C4' energy: -137.585 flat angles C4'-P-C4' energy: -141.351 flat angles P-C4'-P energy: -86.429 tors. eta vs tors. theta energy: -188.128 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2153.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.557045 (E_RNA) where: Base-Base interactions energy: -1515.188 where: short stacking energy: -606.208 Base-Backbone interact. energy: -1.281 local terms energy: -643.087967 where: bonds (distance) C4'-P energy: -122.637 bonds (distance) P-C4' energy: -123.225 flat angles C4'-P-C4' energy: -139.966 flat angles P-C4'-P energy: -94.911 tors. eta vs tors. theta energy: -162.349 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2093.915826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.915826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.668165 (E_RNA) where: Base-Base interactions energy: -1475.532 where: short stacking energy: -595.357 Base-Backbone interact. energy: -2.893 local terms energy: -619.242961 where: bonds (distance) C4'-P energy: -115.933 bonds (distance) P-C4' energy: -112.411 flat angles C4'-P-C4' energy: -143.545 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -160.655 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1903.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.206656 (E_RNA) where: Base-Base interactions energy: -1364.022 where: short stacking energy: -542.193 Base-Backbone interact. energy: 1.100 local terms energy: -547.284776 where: bonds (distance) C4'-P energy: -121.125 bonds (distance) P-C4' energy: -105.406 flat angles C4'-P-C4' energy: -129.270 flat angles P-C4'-P energy: -68.610 tors. eta vs tors. theta energy: -122.874 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2779.271802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.547028 (E_RNA) where: Base-Base interactions energy: -1925.777 where: short stacking energy: -765.312 Base-Backbone interact. energy: -7.652 local terms energy: -848.117358 where: bonds (distance) C4'-P energy: -164.331 bonds (distance) P-C4' energy: -159.168 flat angles C4'-P-C4' energy: -178.970 flat angles P-C4'-P energy: -121.978 tors. eta vs tors. theta energy: -223.670 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2690.414331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.414331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.247264 (E_RNA) where: Base-Base interactions energy: -1819.469 where: short stacking energy: -774.776 Base-Backbone interact. energy: -4.132 local terms energy: -870.645891 where: bonds (distance) C4'-P energy: -153.386 bonds (distance) P-C4' energy: -163.030 flat angles C4'-P-C4' energy: -175.969 flat angles P-C4'-P energy: -130.844 tors. eta vs tors. theta energy: -247.417 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: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2631.083950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.083950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.044686 (E_RNA) where: Base-Base interactions energy: -1851.824 where: short stacking energy: -762.634 Base-Backbone interact. energy: -1.245 local terms energy: -779.975409 where: bonds (distance) C4'-P energy: -135.871 bonds (distance) P-C4' energy: -146.952 flat angles C4'-P-C4' energy: -154.414 flat angles P-C4'-P energy: -117.235 tors. eta vs tors. theta energy: -225.504 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2437.937688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.937688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.164754 (E_RNA) where: Base-Base interactions energy: -1694.461 where: short stacking energy: -711.056 Base-Backbone interact. energy: -2.714 local terms energy: -742.989683 where: bonds (distance) C4'-P energy: -154.683 bonds (distance) P-C4' energy: -123.129 flat angles C4'-P-C4' energy: -149.930 flat angles P-C4'-P energy: -110.567 tors. eta vs tors. theta energy: -204.680 Dist. restrs. and SS energy: 2.227 (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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2366.570725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.570725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.599527 (E_RNA) where: Base-Base interactions energy: -1649.567 where: short stacking energy: -675.494 Base-Backbone interact. energy: 0.889 local terms energy: -722.921979 where: bonds (distance) C4'-P energy: -154.580 bonds (distance) P-C4' energy: -118.595 flat angles C4'-P-C4' energy: -163.474 flat angles P-C4'-P energy: -82.206 tors. eta vs tors. theta energy: -204.066 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2269.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.454743 (E_RNA) where: Base-Base interactions energy: -1577.857 where: short stacking energy: -663.285 Base-Backbone interact. energy: -1.439 local terms energy: -692.159229 where: bonds (distance) C4'-P energy: -115.302 bonds (distance) P-C4' energy: -162.143 flat angles C4'-P-C4' energy: -147.345 flat angles P-C4'-P energy: -87.868 tors. eta vs tors. theta energy: -179.502 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2236.022394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.022394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.933182 (E_RNA) where: Base-Base interactions energy: -1575.899 where: short stacking energy: -628.940 Base-Backbone interact. energy: -4.379 local terms energy: -657.655635 where: bonds (distance) C4'-P energy: -118.912 bonds (distance) P-C4' energy: -141.006 flat angles C4'-P-C4' energy: -144.365 flat angles P-C4'-P energy: -82.472 tors. eta vs tors. theta energy: -170.901 Dist. restrs. and SS energy: 1.911 (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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2092.319280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.319280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.894935 (E_RNA) where: Base-Base interactions energy: -1479.367 where: short stacking energy: -618.764 Base-Backbone interact. energy: -2.874 local terms energy: -619.654646 where: bonds (distance) C4'-P energy: -118.776 bonds (distance) P-C4' energy: -129.361 flat angles C4'-P-C4' energy: -135.547 flat angles P-C4'-P energy: -85.214 tors. eta vs tors. theta energy: -150.757 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2012.390412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.715955 (E_RNA) where: Base-Base interactions energy: -1472.281 where: short stacking energy: -574.015 Base-Backbone interact. energy: 1.637 local terms energy: -545.071210 where: bonds (distance) C4'-P energy: -98.489 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -119.547 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -154.072 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1939.312371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.312371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.660572 (E_RNA) where: Base-Base interactions energy: -1390.249 where: short stacking energy: -559.356 Base-Backbone interact. energy: 2.406 local terms energy: -555.817314 where: bonds (distance) C4'-P energy: -120.722 bonds (distance) P-C4' energy: -105.798 flat angles C4'-P-C4' energy: -115.416 flat angles P-C4'-P energy: -69.601 tors. eta vs tors. theta energy: -144.281 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2771.444370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.444370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.358944 (E_RNA) where: Base-Base interactions energy: -1945.682 where: short stacking energy: -809.003 Base-Backbone interact. energy: -1.014 local terms energy: -826.663376 where: bonds (distance) C4'-P energy: -148.430 bonds (distance) P-C4' energy: -157.687 flat angles C4'-P-C4' energy: -163.757 flat angles P-C4'-P energy: -121.567 tors. eta vs tors. theta energy: -235.222 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2696.537964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.537964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.818058 (E_RNA) where: Base-Base interactions energy: -1874.237 where: short stacking energy: -806.199 Base-Backbone interact. energy: -0.899 local terms energy: -824.682471 where: bonds (distance) C4'-P energy: -149.254 bonds (distance) P-C4' energy: -145.991 flat angles C4'-P-C4' energy: -169.015 flat angles P-C4'-P energy: -113.764 tors. eta vs tors. theta energy: -246.659 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2640.969822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.969822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.175176 (E_RNA) where: Base-Base interactions energy: -1822.381 where: short stacking energy: -773.500 Base-Backbone interact. energy: -0.089 local terms energy: -819.704820 where: bonds (distance) C4'-P energy: -144.408 bonds (distance) P-C4' energy: -145.539 flat angles C4'-P-C4' energy: -178.134 flat angles P-C4'-P energy: -123.115 tors. eta vs tors. theta energy: -228.509 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2465.355095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.355095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.313247 (E_RNA) where: Base-Base interactions energy: -1716.526 where: short stacking energy: -719.346 Base-Backbone interact. energy: -4.893 local terms energy: -750.895001 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -132.251 flat angles C4'-P-C4' energy: -171.965 flat angles P-C4'-P energy: -101.607 tors. eta vs tors. theta energy: -205.969 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2382.054465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.054465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.280005 (E_RNA) where: Base-Base interactions energy: -1665.531 where: short stacking energy: -691.453 Base-Backbone interact. energy: -2.954 local terms energy: -715.794527 where: bonds (distance) C4'-P energy: -112.557 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -168.280 flat angles P-C4'-P energy: -93.101 tors. eta vs tors. theta energy: -204.069 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2303.148829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.148829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.075378 (E_RNA) where: Base-Base interactions energy: -1625.116 where: short stacking energy: -661.586 Base-Backbone interact. energy: -4.463 local terms energy: -676.495927 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -122.758 flat angles C4'-P-C4' energy: -145.370 flat angles P-C4'-P energy: -92.988 tors. eta vs tors. theta energy: -183.711 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2223.416798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.416798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.070604 (E_RNA) where: Base-Base interactions energy: -1555.043 where: short stacking energy: -638.374 Base-Backbone interact. energy: 3.610 local terms energy: -675.637582 where: bonds (distance) C4'-P energy: -105.859 bonds (distance) P-C4' energy: -118.905 flat angles C4'-P-C4' energy: -155.368 flat angles P-C4'-P energy: -107.077 tors. eta vs tors. theta energy: -188.429 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2142.817699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.817699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.369334 (E_RNA) where: Base-Base interactions energy: -1530.075 where: short stacking energy: -607.210 Base-Backbone interact. energy: 1.419 local terms energy: -619.712899 where: bonds (distance) C4'-P energy: -102.711 bonds (distance) P-C4' energy: -133.390 flat angles C4'-P-C4' energy: -134.575 flat angles P-C4'-P energy: -73.831 tors. eta vs tors. theta energy: -175.206 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2014.623093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.623093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.376359 (E_RNA) where: Base-Base interactions energy: -1421.472 where: short stacking energy: -562.813 Base-Backbone interact. energy: 2.398 local terms energy: -598.302229 where: bonds (distance) C4'-P energy: -106.112 bonds (distance) P-C4' energy: -128.605 flat angles C4'-P-C4' energy: -133.282 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -147.595 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1940.538051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.538051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.213190 (E_RNA) where: Base-Base interactions energy: -1398.852 where: short stacking energy: -551.994 Base-Backbone interact. energy: -1.298 local terms energy: -543.063757 where: bonds (distance) C4'-P energy: -109.576 bonds (distance) P-C4' energy: -95.849 flat angles C4'-P-C4' energy: -121.694 flat angles P-C4'-P energy: -69.842 tors. eta vs tors. theta energy: -146.103 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2818.534453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.534453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.898796 (E_RNA) where: Base-Base interactions energy: -1960.341 where: short stacking energy: -829.245 Base-Backbone interact. energy: -7.084 local terms energy: -853.474094 where: bonds (distance) C4'-P energy: -151.064 bonds (distance) P-C4' energy: -160.619 flat angles C4'-P-C4' energy: -182.501 flat angles P-C4'-P energy: -112.997 tors. eta vs tors. theta energy: -246.293 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2677.467744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.467744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.293459 (E_RNA) where: Base-Base interactions energy: -1849.675 where: short stacking energy: -782.042 Base-Backbone interact. energy: -4.949 local terms energy: -825.669407 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -141.160 flat angles C4'-P-C4' energy: -175.880 flat angles P-C4'-P energy: -123.967 tors. eta vs tors. theta energy: -243.077 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2597.065310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.065310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.620546 (E_RNA) where: Base-Base interactions energy: -1811.366 where: short stacking energy: -752.395 Base-Backbone interact. energy: -2.387 local terms energy: -784.867462 where: bonds (distance) C4'-P energy: -137.497 bonds (distance) P-C4' energy: -146.651 flat angles C4'-P-C4' energy: -159.464 flat angles P-C4'-P energy: -111.488 tors. eta vs tors. theta energy: -229.768 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2439.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.358257 (E_RNA) where: Base-Base interactions energy: -1691.315 where: short stacking energy: -688.030 Base-Backbone interact. energy: -3.415 local terms energy: -749.627953 where: bonds (distance) C4'-P energy: -147.290 bonds (distance) P-C4' energy: -133.796 flat angles C4'-P-C4' energy: -165.589 flat angles P-C4'-P energy: -102.441 tors. eta vs tors. theta energy: -200.512 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2360.663579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.663579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.841982 (E_RNA) where: Base-Base interactions energy: -1646.826 where: short stacking energy: -675.741 Base-Backbone interact. energy: -3.730 local terms energy: -713.286362 where: bonds (distance) C4'-P energy: -135.190 bonds (distance) P-C4' energy: -150.814 flat angles C4'-P-C4' energy: -148.679 flat angles P-C4'-P energy: -88.490 tors. eta vs tors. theta energy: -190.114 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2262.082091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.082091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.414770 (E_RNA) where: Base-Base interactions energy: -1590.696 where: short stacking energy: -656.417 Base-Backbone interact. energy: 0.081 local terms energy: -675.799176 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -136.195 flat angles C4'-P-C4' energy: -145.669 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -183.273 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2239.649838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.649838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.572608 (E_RNA) where: Base-Base interactions energy: -1568.569 where: short stacking energy: -647.673 Base-Backbone interact. energy: -1.741 local terms energy: -676.262797 where: bonds (distance) C4'-P energy: -130.215 bonds (distance) P-C4' energy: -120.585 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -103.040 tors. eta vs tors. theta energy: -181.742 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2095.922237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.922237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.811202 (E_RNA) where: Base-Base interactions energy: -1439.407 where: short stacking energy: -580.883 Base-Backbone interact. energy: 0.953 local terms energy: -660.357065 where: bonds (distance) C4'-P energy: -110.712 bonds (distance) P-C4' energy: -149.105 flat angles C4'-P-C4' energy: -128.525 flat angles P-C4'-P energy: -90.102 tors. eta vs tors. theta energy: -181.912 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2053.930424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.930424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.550413 (E_RNA) where: Base-Base interactions energy: -1456.554 where: short stacking energy: -588.526 Base-Backbone interact. energy: 0.433 local terms energy: -606.429107 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -111.170 flat angles C4'-P-C4' energy: -143.406 flat angles P-C4'-P energy: -69.385 tors. eta vs tors. theta energy: -163.507 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1852.035842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.035842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.389402 (E_RNA) where: Base-Base interactions energy: -1318.561 where: short stacking energy: -524.982 Base-Backbone interact. energy: -2.593 local terms energy: -542.235475 where: bonds (distance) C4'-P energy: -117.721 bonds (distance) P-C4' energy: -107.543 flat angles C4'-P-C4' energy: -117.258 flat angles P-C4'-P energy: -63.012 tors. eta vs tors. theta energy: -136.700 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2765.426129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.426129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.049450 (E_RNA) where: Base-Base interactions energy: -1938.579 where: short stacking energy: -804.499 Base-Backbone interact. energy: -4.189 local terms energy: -825.281100 where: bonds (distance) C4'-P energy: -140.562 bonds (distance) P-C4' energy: -148.983 flat angles C4'-P-C4' energy: -177.958 flat angles P-C4'-P energy: -121.865 tors. eta vs tors. theta energy: -235.913 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2650.482487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.482487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.678465 (E_RNA) where: Base-Base interactions energy: -1848.981 where: short stacking energy: -785.975 Base-Backbone interact. energy: -0.323 local terms energy: -803.374423 where: bonds (distance) C4'-P energy: -137.197 bonds (distance) P-C4' energy: -133.533 flat angles C4'-P-C4' energy: -176.742 flat angles P-C4'-P energy: -122.273 tors. eta vs tors. theta energy: -233.630 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2613.168813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.168813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.664117 (E_RNA) where: Base-Base interactions energy: -1818.775 where: short stacking energy: -761.508 Base-Backbone interact. energy: -2.593 local terms energy: -795.296851 where: bonds (distance) C4'-P energy: -147.636 bonds (distance) P-C4' energy: -146.266 flat angles C4'-P-C4' energy: -174.941 flat angles P-C4'-P energy: -95.875 tors. eta vs tors. theta energy: -230.579 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2464.093142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.093142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.150064 (E_RNA) where: Base-Base interactions energy: -1733.836 where: short stacking energy: -729.397 Base-Backbone interact. energy: -5.556 local terms energy: -729.757636 where: bonds (distance) C4'-P energy: -118.730 bonds (distance) P-C4' energy: -141.722 flat angles C4'-P-C4' energy: -166.662 flat angles P-C4'-P energy: -95.078 tors. eta vs tors. theta energy: -207.566 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2403.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.304641 (E_RNA) where: Base-Base interactions energy: -1674.993 where: short stacking energy: -678.295 Base-Backbone interact. energy: -1.751 local terms energy: -729.560799 where: bonds (distance) C4'-P energy: -133.868 bonds (distance) P-C4' energy: -144.947 flat angles C4'-P-C4' energy: -149.798 flat angles P-C4'-P energy: -101.338 tors. eta vs tors. theta energy: -199.610 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2278.803640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.803640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.628737 (E_RNA) where: Base-Base interactions energy: -1585.197 where: short stacking energy: -667.169 Base-Backbone interact. energy: -3.740 local terms energy: -693.691934 where: bonds (distance) C4'-P energy: -126.654 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -143.878 flat angles P-C4'-P energy: -99.261 tors. eta vs tors. theta energy: -185.130 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2213.421492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.421492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.458893 (E_RNA) where: Base-Base interactions energy: -1567.735 where: short stacking energy: -620.922 Base-Backbone interact. energy: -0.725 local terms energy: -651.998875 where: bonds (distance) C4'-P energy: -120.851 bonds (distance) P-C4' energy: -108.914 flat angles C4'-P-C4' energy: -141.290 flat angles P-C4'-P energy: -99.713 tors. eta vs tors. theta energy: -181.231 Dist. restrs. and SS energy: 7.037 (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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2167.033982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.039315 (E_RNA) where: Base-Base interactions energy: -1511.537 where: short stacking energy: -613.220 Base-Backbone interact. energy: -0.701 local terms energy: -656.801067 where: bonds (distance) C4'-P energy: -121.262 bonds (distance) P-C4' energy: -98.932 flat angles C4'-P-C4' energy: -163.318 flat angles P-C4'-P energy: -96.841 tors. eta vs tors. theta energy: -176.449 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2073.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.651972 (E_RNA) where: Base-Base interactions energy: -1440.242 where: short stacking energy: -571.490 Base-Backbone interact. energy: 0.066 local terms energy: -638.476139 where: bonds (distance) C4'-P energy: -111.741 bonds (distance) P-C4' energy: -129.011 flat angles C4'-P-C4' energy: -145.806 flat angles P-C4'-P energy: -95.534 tors. eta vs tors. theta energy: -156.383 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1908.478068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.478068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.495728 (E_RNA) where: Base-Base interactions energy: -1357.020 where: short stacking energy: -537.786 Base-Backbone interact. energy: -0.990 local terms energy: -554.485374 where: bonds (distance) C4'-P energy: -94.387 bonds (distance) P-C4' energy: -104.003 flat angles C4'-P-C4' energy: -127.673 flat angles P-C4'-P energy: -98.563 tors. eta vs tors. theta energy: -129.858 Dist. restrs. and SS energy: 4.018 (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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2764.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.691711 (E_RNA) where: Base-Base interactions energy: -1904.148 where: short stacking energy: -779.287 Base-Backbone interact. energy: -1.264 local terms energy: -862.279624 where: bonds (distance) C4'-P energy: -170.328 bonds (distance) P-C4' energy: -153.828 flat angles C4'-P-C4' energy: -178.748 flat angles P-C4'-P energy: -120.403 tors. eta vs tors. theta energy: -238.972 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2693.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.121458 (E_RNA) where: Base-Base interactions energy: -1877.241 where: short stacking energy: -780.090 Base-Backbone interact. energy: -3.807 local terms energy: -815.074163 where: bonds (distance) C4'-P energy: -145.536 bonds (distance) P-C4' energy: -152.336 flat angles C4'-P-C4' energy: -169.703 flat angles P-C4'-P energy: -120.054 tors. eta vs tors. theta energy: -227.445 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2607.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.541825 (E_RNA) where: Base-Base interactions energy: -1807.179 where: short stacking energy: -762.341 Base-Backbone interact. energy: -2.628 local terms energy: -799.734683 where: bonds (distance) C4'-P energy: -137.904 bonds (distance) P-C4' energy: -163.606 flat angles C4'-P-C4' energy: -167.122 flat angles P-C4'-P energy: -103.860 tors. eta vs tors. theta energy: -227.243 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2511.811951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.811951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.306894 (E_RNA) where: Base-Base interactions energy: -1775.655 where: short stacking energy: -733.524 Base-Backbone interact. energy: 2.136 local terms energy: -740.788224 where: bonds (distance) C4'-P energy: -133.856 bonds (distance) P-C4' energy: -139.881 flat angles C4'-P-C4' energy: -160.637 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -212.418 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2368.257897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.257897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.622835 (E_RNA) where: Base-Base interactions energy: -1673.711 where: short stacking energy: -708.878 Base-Backbone interact. energy: -2.887 local terms energy: -694.024904 where: bonds (distance) C4'-P energy: -113.140 bonds (distance) P-C4' energy: -122.230 flat angles C4'-P-C4' energy: -166.108 flat angles P-C4'-P energy: -86.748 tors. eta vs tors. theta energy: -205.800 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2331.782141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.782141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.812610 (E_RNA) where: Base-Base interactions energy: -1588.131 where: short stacking energy: -664.412 Base-Backbone interact. energy: -4.279 local terms energy: -741.402217 where: bonds (distance) C4'-P energy: -131.452 bonds (distance) P-C4' energy: -136.933 flat angles C4'-P-C4' energy: -165.238 flat angles P-C4'-P energy: -111.342 tors. eta vs tors. theta energy: -196.437 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2247.081251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.081251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.658780 (E_RNA) where: Base-Base interactions energy: -1593.240 where: short stacking energy: -677.246 Base-Backbone interact. energy: -0.837 local terms energy: -656.581600 where: bonds (distance) C4'-P energy: -112.533 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -157.849 flat angles P-C4'-P energy: -73.146 tors. eta vs tors. theta energy: -187.347 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2152.575154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.575154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.736472 (E_RNA) where: Base-Base interactions energy: -1510.159 where: short stacking energy: -608.416 Base-Backbone interact. energy: -1.917 local terms energy: -644.660088 where: bonds (distance) C4'-P energy: -109.603 bonds (distance) P-C4' energy: -118.956 flat angles C4'-P-C4' energy: -142.217 flat angles P-C4'-P energy: -101.658 tors. eta vs tors. theta energy: -172.226 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2146.663012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.663012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.354174 (E_RNA) where: Base-Base interactions energy: -1516.917 where: short stacking energy: -609.779 Base-Backbone interact. energy: 6.610 local terms energy: -641.047175 where: bonds (distance) C4'-P energy: -124.712 bonds (distance) P-C4' energy: -108.007 flat angles C4'-P-C4' energy: -145.179 flat angles P-C4'-P energy: -96.874 tors. eta vs tors. theta energy: -166.275 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1925.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.670982 (E_RNA) where: Base-Base interactions energy: -1350.868 where: short stacking energy: -530.882 Base-Backbone interact. energy: -1.143 local terms energy: -581.659896 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -127.869 flat angles C4'-P-C4' energy: -118.412 flat angles P-C4'-P energy: -85.741 tors. eta vs tors. theta energy: -139.691 Dist. restrs. and SS energy: 7.686 (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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2785.324790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.324790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.848757 (E_RNA) where: Base-Base interactions energy: -1921.960 where: short stacking energy: -808.187 Base-Backbone interact. energy: -4.435 local terms energy: -861.453098 where: bonds (distance) C4'-P energy: -154.507 bonds (distance) P-C4' energy: -160.620 flat angles C4'-P-C4' energy: -173.838 flat angles P-C4'-P energy: -122.593 tors. eta vs tors. theta energy: -249.895 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2719.419490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.419490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.944575 (E_RNA) where: Base-Base interactions energy: -1884.113 where: short stacking energy: -806.920 Base-Backbone interact. energy: -3.311 local terms energy: -834.520614 where: bonds (distance) C4'-P energy: -150.468 bonds (distance) P-C4' energy: -156.132 flat angles C4'-P-C4' energy: -167.804 flat angles P-C4'-P energy: -120.232 tors. eta vs tors. theta energy: -239.885 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2629.987415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.987415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.593597 (E_RNA) where: Base-Base interactions energy: -1845.815 where: short stacking energy: -782.206 Base-Backbone interact. energy: -2.148 local terms energy: -784.630916 where: bonds (distance) C4'-P energy: -133.412 bonds (distance) P-C4' energy: -128.788 flat angles C4'-P-C4' energy: -179.188 flat angles P-C4'-P energy: -109.538 tors. eta vs tors. theta energy: -233.705 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2483.695579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.695579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.805242 (E_RNA) where: Base-Base interactions energy: -1746.786 where: short stacking energy: -707.203 Base-Backbone interact. energy: -2.389 local terms energy: -736.630192 where: bonds (distance) C4'-P energy: -109.625 bonds (distance) P-C4' energy: -152.105 flat angles C4'-P-C4' energy: -167.912 flat angles P-C4'-P energy: -105.337 tors. eta vs tors. theta energy: -201.652 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2383.564950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.564950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.594178 (E_RNA) where: Base-Base interactions energy: -1688.132 where: short stacking energy: -689.346 Base-Backbone interact. energy: 2.382 local terms energy: -701.843773 where: bonds (distance) C4'-P energy: -114.756 bonds (distance) P-C4' energy: -139.685 flat angles C4'-P-C4' energy: -161.328 flat angles P-C4'-P energy: -98.104 tors. eta vs tors. theta energy: -187.972 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2281.995002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.995002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.161568 (E_RNA) where: Base-Base interactions energy: -1593.900 where: short stacking energy: -650.709 Base-Backbone interact. energy: -2.091 local terms energy: -689.170012 where: bonds (distance) C4'-P energy: -144.321 bonds (distance) P-C4' energy: -119.165 flat angles C4'-P-C4' energy: -141.477 flat angles P-C4'-P energy: -94.758 tors. eta vs tors. theta energy: -189.449 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2211.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.059944 (E_RNA) where: Base-Base interactions energy: -1533.477 where: short stacking energy: -633.106 Base-Backbone interact. energy: -1.869 local terms energy: -679.714080 where: bonds (distance) C4'-P energy: -129.202 bonds (distance) P-C4' energy: -126.250 flat angles C4'-P-C4' energy: -148.727 flat angles P-C4'-P energy: -93.651 tors. eta vs tors. theta energy: -181.884 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2142.994176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.994176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.540722 (E_RNA) where: Base-Base interactions energy: -1482.078 where: short stacking energy: -633.341 Base-Backbone interact. energy: -0.757 local terms energy: -665.705012 where: bonds (distance) C4'-P energy: -107.315 bonds (distance) P-C4' energy: -142.925 flat angles C4'-P-C4' energy: -141.731 flat angles P-C4'-P energy: -86.702 tors. eta vs tors. theta energy: -187.032 Dist. restrs. and SS energy: 5.547 (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: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2053.551900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.551900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.484664 (E_RNA) where: Base-Base interactions energy: -1416.707 where: short stacking energy: -584.969 Base-Backbone interact. energy: -1.749 local terms energy: -638.028117 where: bonds (distance) C4'-P energy: -136.829 bonds (distance) P-C4' energy: -129.192 flat angles C4'-P-C4' energy: -131.794 flat angles P-C4'-P energy: -74.948 tors. eta vs tors. theta energy: -165.266 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1910.565147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.565147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.932008 (E_RNA) where: Base-Base interactions energy: -1343.593 where: short stacking energy: -510.389 Base-Backbone interact. energy: -2.444 local terms energy: -567.894582 where: bonds (distance) C4'-P energy: -110.200 bonds (distance) P-C4' energy: -105.926 flat angles C4'-P-C4' energy: -137.262 flat angles P-C4'-P energy: -83.052 tors. eta vs tors. theta energy: -131.454 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2743.411058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.411058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.736472 (E_RNA) where: Base-Base interactions energy: -1898.292 where: short stacking energy: -802.199 Base-Backbone interact. energy: -1.969 local terms energy: -845.474894 where: bonds (distance) C4'-P energy: -164.250 bonds (distance) P-C4' energy: -147.102 flat angles C4'-P-C4' energy: -173.594 flat angles P-C4'-P energy: -126.470 tors. eta vs tors. theta energy: -234.059 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2703.254555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.254555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.006504 (E_RNA) where: Base-Base interactions energy: -1893.959 where: short stacking energy: -793.051 Base-Backbone interact. energy: -4.498 local terms energy: -806.549382 where: bonds (distance) C4'-P energy: -149.012 bonds (distance) P-C4' energy: -133.799 flat angles C4'-P-C4' energy: -175.716 flat angles P-C4'-P energy: -106.379 tors. eta vs tors. theta energy: -241.644 Dist. restrs. and SS energy: 1.752 (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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2601.639751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.639751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.792995 (E_RNA) where: Base-Base interactions energy: -1794.254 where: short stacking energy: -762.865 Base-Backbone interact. energy: -2.568 local terms energy: -806.970974 where: bonds (distance) C4'-P energy: -147.943 bonds (distance) P-C4' energy: -142.129 flat angles C4'-P-C4' energy: -167.446 flat angles P-C4'-P energy: -114.475 tors. eta vs tors. theta energy: -234.978 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2438.934343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.934343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.901766 (E_RNA) where: Base-Base interactions energy: -1714.200 where: short stacking energy: -705.509 Base-Backbone interact. energy: -3.921 local terms energy: -723.780063 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -148.962 flat angles C4'-P-C4' energy: -151.658 flat angles P-C4'-P energy: -98.233 tors. eta vs tors. theta energy: -206.385 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2376.238363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.238363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.586013 (E_RNA) where: Base-Base interactions energy: -1621.977 where: short stacking energy: -659.351 Base-Backbone interact. energy: -0.948 local terms energy: -756.660849 where: bonds (distance) C4'-P energy: -152.491 bonds (distance) P-C4' energy: -139.677 flat angles C4'-P-C4' energy: -162.027 flat angles P-C4'-P energy: -108.758 tors. eta vs tors. theta energy: -193.708 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2299.167913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.167913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.485343 (E_RNA) where: Base-Base interactions energy: -1614.005 where: short stacking energy: -653.630 Base-Backbone interact. energy: -6.720 local terms energy: -681.760675 where: bonds (distance) C4'-P energy: -118.564 bonds (distance) P-C4' energy: -145.913 flat angles C4'-P-C4' energy: -141.536 flat angles P-C4'-P energy: -90.652 tors. eta vs tors. theta energy: -185.096 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2223.277180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.277180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.025277 (E_RNA) where: Base-Base interactions energy: -1576.858 where: short stacking energy: -661.415 Base-Backbone interact. energy: -1.245 local terms energy: -647.921568 where: bonds (distance) C4'-P energy: -116.925 bonds (distance) P-C4' energy: -128.677 flat angles C4'-P-C4' energy: -145.106 flat angles P-C4'-P energy: -74.746 tors. eta vs tors. theta energy: -182.466 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2144.383520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.383520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.683709 (E_RNA) where: Base-Base interactions energy: -1495.127 where: short stacking energy: -599.697 Base-Backbone interact. energy: -1.307 local terms energy: -653.249679 where: bonds (distance) C4'-P energy: -128.311 bonds (distance) P-C4' energy: -114.991 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -92.470 tors. eta vs tors. theta energy: -172.856 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2025.890500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.890500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.238616 (E_RNA) where: Base-Base interactions energy: -1430.680 where: short stacking energy: -556.151 Base-Backbone interact. energy: 0.383 local terms energy: -601.941687 where: bonds (distance) C4'-P energy: -117.269 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -130.201 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -152.317 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1918.487722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.487722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.196600 (E_RNA) where: Base-Base interactions energy: -1341.675 where: short stacking energy: -516.577 Base-Backbone interact. energy: -3.536 local terms energy: -583.985829 where: bonds (distance) C4'-P energy: -111.457 bonds (distance) P-C4' energy: -107.191 flat angles C4'-P-C4' energy: -130.922 flat angles P-C4'-P energy: -97.896 tors. eta vs tors. theta energy: -136.520 Dist. restrs. and SS energy: 10.709 (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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2770.759723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.759723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.560856 (E_RNA) where: Base-Base interactions energy: -1906.225 where: short stacking energy: -798.867 Base-Backbone interact. energy: -4.754 local terms energy: -861.581109 where: bonds (distance) C4'-P energy: -152.242 bonds (distance) P-C4' energy: -178.718 flat angles C4'-P-C4' energy: -183.145 flat angles P-C4'-P energy: -112.276 tors. eta vs tors. theta energy: -235.201 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2759.084930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.084930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.347597 (E_RNA) where: Base-Base interactions energy: -1924.141 where: short stacking energy: -796.692 Base-Backbone interact. energy: -5.411 local terms energy: -832.795216 where: bonds (distance) C4'-P energy: -141.730 bonds (distance) P-C4' energy: -149.603 flat angles C4'-P-C4' energy: -186.466 flat angles P-C4'-P energy: -117.843 tors. eta vs tors. theta energy: -237.152 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2581.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.185142 (E_RNA) where: Base-Base interactions energy: -1815.546 where: short stacking energy: -736.744 Base-Backbone interact. energy: -4.319 local terms energy: -764.320346 where: bonds (distance) C4'-P energy: -139.757 bonds (distance) P-C4' energy: -137.993 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -93.572 tors. eta vs tors. theta energy: -231.644 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2441.151732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.151732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.921107 (E_RNA) where: Base-Base interactions energy: -1699.770 where: short stacking energy: -700.921 Base-Backbone interact. energy: -1.318 local terms energy: -743.832803 where: bonds (distance) C4'-P energy: -138.441 bonds (distance) P-C4' energy: -128.958 flat angles C4'-P-C4' energy: -161.282 flat angles P-C4'-P energy: -115.669 tors. eta vs tors. theta energy: -199.483 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2369.324882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.324882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.781076 (E_RNA) where: Base-Base interactions energy: -1661.284 where: short stacking energy: -672.146 Base-Backbone interact. energy: -5.371 local terms energy: -707.126161 where: bonds (distance) C4'-P energy: -127.066 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -145.364 flat angles P-C4'-P energy: -115.327 tors. eta vs tors. theta energy: -195.814 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2330.655680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.655680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.721723 (E_RNA) where: Base-Base interactions energy: -1667.271 where: short stacking energy: -696.733 Base-Backbone interact. energy: 2.616 local terms energy: -669.065844 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -122.988 flat angles C4'-P-C4' energy: -147.049 flat angles P-C4'-P energy: -91.302 tors. eta vs tors. theta energy: -187.673 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: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2194.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.591637 (E_RNA) where: Base-Base interactions energy: -1528.699 where: short stacking energy: -613.060 Base-Backbone interact. energy: -2.781 local terms energy: -665.111415 where: bonds (distance) C4'-P energy: -128.465 bonds (distance) P-C4' energy: -116.279 flat angles C4'-P-C4' energy: -157.451 flat angles P-C4'-P energy: -102.239 tors. eta vs tors. theta energy: -160.677 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2156.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.432329 (E_RNA) where: Base-Base interactions energy: -1535.288 where: short stacking energy: -622.380 Base-Backbone interact. energy: -6.926 local terms energy: -617.218492 where: bonds (distance) C4'-P energy: -107.691 bonds (distance) P-C4' energy: -99.257 flat angles C4'-P-C4' energy: -137.106 flat angles P-C4'-P energy: -93.428 tors. eta vs tors. theta energy: -179.736 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2024.244353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.244353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.869502 (E_RNA) where: Base-Base interactions energy: -1412.858 where: short stacking energy: -555.880 Base-Backbone interact. energy: 5.146 local terms energy: -625.157414 where: bonds (distance) C4'-P energy: -125.570 bonds (distance) P-C4' energy: -136.557 flat angles C4'-P-C4' energy: -135.951 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: -159.808 Dist. restrs. and SS energy: 8.625 (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: 407 Temperature: 1.350000 Total energy: -1950.198930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.198930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.823717 (E_RNA) where: Base-Base interactions energy: -1360.280 where: short stacking energy: -537.643 Base-Backbone interact. energy: -2.078 local terms energy: -591.465922 where: bonds (distance) C4'-P energy: -110.967 bonds (distance) P-C4' energy: -122.467 flat angles C4'-P-C4' energy: -130.431 flat angles P-C4'-P energy: -78.284 tors. eta vs tors. theta energy: -149.316 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2788.269502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.466992 (E_RNA) where: Base-Base interactions energy: -1947.863 where: short stacking energy: -806.485 Base-Backbone interact. energy: -2.863 local terms energy: -839.741261 where: bonds (distance) C4'-P energy: -150.824 bonds (distance) P-C4' energy: -149.347 flat angles C4'-P-C4' energy: -170.372 flat angles P-C4'-P energy: -127.207 tors. eta vs tors. theta energy: -241.991 Dist. restrs. and SS energy: 2.197 (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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2707.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.249426 (E_RNA) where: Base-Base interactions energy: -1881.872 where: short stacking energy: -799.200 Base-Backbone interact. energy: -4.136 local terms energy: -824.242092 where: bonds (distance) C4'-P energy: -154.454 bonds (distance) P-C4' energy: -144.910 flat angles C4'-P-C4' energy: -173.216 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -239.203 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2610.868890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.868890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.313281 (E_RNA) where: Base-Base interactions energy: -1811.127 where: short stacking energy: -761.014 Base-Backbone interact. energy: -3.323 local terms energy: -799.863811 where: bonds (distance) C4'-P energy: -150.758 bonds (distance) P-C4' energy: -138.720 flat angles C4'-P-C4' energy: -166.994 flat angles P-C4'-P energy: -116.464 tors. eta vs tors. theta energy: -226.928 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2506.663000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.663000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.950217 (E_RNA) where: Base-Base interactions energy: -1734.397 where: short stacking energy: -727.463 Base-Backbone interact. energy: 0.953 local terms energy: -777.505842 where: bonds (distance) C4'-P energy: -124.327 bonds (distance) P-C4' energy: -159.027 flat angles C4'-P-C4' energy: -167.191 flat angles P-C4'-P energy: -110.796 tors. eta vs tors. theta energy: -216.164 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2355.916472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.916472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.334600 (E_RNA) where: Base-Base interactions energy: -1612.336 where: short stacking energy: -680.832 Base-Backbone interact. energy: -0.188 local terms energy: -745.810655 where: bonds (distance) C4'-P energy: -151.817 bonds (distance) P-C4' energy: -134.439 flat angles C4'-P-C4' energy: -164.528 flat angles P-C4'-P energy: -93.141 tors. eta vs tors. theta energy: -201.885 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2279.991216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.991216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.795618 (E_RNA) where: Base-Base interactions energy: -1561.912 where: short stacking energy: -629.066 Base-Backbone interact. energy: -1.947 local terms energy: -722.936894 where: bonds (distance) C4'-P energy: -145.312 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -170.672 flat angles P-C4'-P energy: -94.325 tors. eta vs tors. theta energy: -189.364 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2230.169943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.169943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.050859 (E_RNA) where: Base-Base interactions energy: -1537.449 where: short stacking energy: -659.174 Base-Backbone interact. energy: 1.607 local terms energy: -700.208872 where: bonds (distance) C4'-P energy: -136.957 bonds (distance) P-C4' energy: -131.453 flat angles C4'-P-C4' energy: -148.646 flat angles P-C4'-P energy: -108.011 tors. eta vs tors. theta energy: -175.143 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2176.444459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.444459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.466662 (E_RNA) where: Base-Base interactions energy: -1512.809 where: short stacking energy: -617.974 Base-Backbone interact. energy: -2.426 local terms energy: -665.231405 where: bonds (distance) C4'-P energy: -118.003 bonds (distance) P-C4' energy: -131.029 flat angles C4'-P-C4' energy: -150.409 flat angles P-C4'-P energy: -76.938 tors. eta vs tors. theta energy: -188.852 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2027.288328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.288328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.649960 (E_RNA) where: Base-Base interactions energy: -1418.236 where: short stacking energy: -550.714 Base-Backbone interact. energy: -3.777 local terms energy: -610.637497 where: bonds (distance) C4'-P energy: -110.594 bonds (distance) P-C4' energy: -127.598 flat angles C4'-P-C4' energy: -139.783 flat angles P-C4'-P energy: -86.276 tors. eta vs tors. theta energy: -146.387 Dist. restrs. and SS energy: 5.362 (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: 408 Temperature: 1.350000 Total energy: -1981.578053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.578053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.327298 (E_RNA) where: Base-Base interactions energy: -1361.880 where: short stacking energy: -525.311 Base-Backbone interact. energy: -3.546 local terms energy: -621.901006 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -127.659 flat angles C4'-P-C4' energy: -128.028 flat angles P-C4'-P energy: -85.653 tors. eta vs tors. theta energy: -161.647 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2804.102383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.102383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.896742 (E_RNA) where: Base-Base interactions energy: -1996.954 where: short stacking energy: -840.972 Base-Backbone interact. energy: -3.733 local terms energy: -808.209394 where: bonds (distance) C4'-P energy: -141.270 bonds (distance) P-C4' energy: -150.969 flat angles C4'-P-C4' energy: -164.124 flat angles P-C4'-P energy: -107.411 tors. eta vs tors. theta energy: -244.435 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2673.604653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.604653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.777264 (E_RNA) where: Base-Base interactions energy: -1856.736 where: short stacking energy: -773.991 Base-Backbone interact. energy: 2.003 local terms energy: -822.044432 where: bonds (distance) C4'-P energy: -157.279 bonds (distance) P-C4' energy: -151.058 flat angles C4'-P-C4' energy: -163.770 flat angles P-C4'-P energy: -126.906 tors. eta vs tors. theta energy: -223.031 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2639.384788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.384788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.268361 (E_RNA) where: Base-Base interactions energy: -1838.159 where: short stacking energy: -752.554 Base-Backbone interact. energy: -3.532 local terms energy: -799.577345 where: bonds (distance) C4'-P energy: -148.403 bonds (distance) P-C4' energy: -145.943 flat angles C4'-P-C4' energy: -170.686 flat angles P-C4'-P energy: -106.795 tors. eta vs tors. theta energy: -227.750 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2513.022050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.022050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.803865 (E_RNA) where: Base-Base interactions energy: -1719.961 where: short stacking energy: -731.427 Base-Backbone interact. energy: -4.697 local terms energy: -794.146272 where: bonds (distance) C4'-P energy: -142.622 bonds (distance) P-C4' energy: -132.931 flat angles C4'-P-C4' energy: -172.545 flat angles P-C4'-P energy: -114.465 tors. eta vs tors. theta energy: -231.583 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2367.832069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.832069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.124045 (E_RNA) where: Base-Base interactions energy: -1641.841 where: short stacking energy: -671.009 Base-Backbone interact. energy: -5.388 local terms energy: -722.894692 where: bonds (distance) C4'-P energy: -122.008 bonds (distance) P-C4' energy: -147.092 flat angles C4'-P-C4' energy: -163.983 flat angles P-C4'-P energy: -103.202 tors. eta vs tors. theta energy: -186.610 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2298.646144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.646144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.485668 (E_RNA) where: Base-Base interactions energy: -1630.170 where: short stacking energy: -700.916 Base-Backbone interact. energy: -2.315 local terms energy: -669.000880 where: bonds (distance) C4'-P energy: -114.063 bonds (distance) P-C4' energy: -118.382 flat angles C4'-P-C4' energy: -151.708 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -195.453 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2252.841855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.841855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.920922 (E_RNA) where: Base-Base interactions energy: -1576.634 where: short stacking energy: -648.476 Base-Backbone interact. energy: -0.388 local terms energy: -677.898700 where: bonds (distance) C4'-P energy: -127.562 bonds (distance) P-C4' energy: -138.261 flat angles C4'-P-C4' energy: -154.213 flat angles P-C4'-P energy: -85.418 tors. eta vs tors. theta energy: -172.444 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2168.206704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.206704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.695214 (E_RNA) where: Base-Base interactions energy: -1515.497 where: short stacking energy: -637.511 Base-Backbone interact. energy: -1.321 local terms energy: -655.876951 where: bonds (distance) C4'-P energy: -100.053 bonds (distance) P-C4' energy: -111.897 flat angles C4'-P-C4' energy: -151.455 flat angles P-C4'-P energy: -104.414 tors. eta vs tors. theta energy: -188.059 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: 409 Temperature: 1.300000 Total energy: -2030.212501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.212501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.785455 (E_RNA) where: Base-Base interactions energy: -1423.260 where: short stacking energy: -597.946 Base-Backbone interact. energy: 0.870 local terms energy: -613.394602 where: bonds (distance) C4'-P energy: -97.900 bonds (distance) P-C4' energy: -117.679 flat angles C4'-P-C4' energy: -135.661 flat angles P-C4'-P energy: -90.460 tors. eta vs tors. theta energy: -171.694 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1925.580501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.580501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.769234 (E_RNA) where: Base-Base interactions energy: -1330.952 where: short stacking energy: -513.491 Base-Backbone interact. energy: -1.210 local terms energy: -600.607442 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -124.178 flat angles C4'-P-C4' energy: -125.625 flat angles P-C4'-P energy: -87.949 tors. eta vs tors. theta energy: -138.888 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2868.919944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.668885 (E_RNA) where: Base-Base interactions energy: -2014.272 where: short stacking energy: -846.119 Base-Backbone interact. energy: -3.626 local terms energy: -853.770299 where: bonds (distance) C4'-P energy: -150.143 bonds (distance) P-C4' energy: -151.470 flat angles C4'-P-C4' energy: -189.795 flat angles P-C4'-P energy: -116.146 tors. eta vs tors. theta energy: -246.216 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2666.799218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.854205 (E_RNA) where: Base-Base interactions energy: -1883.031 where: short stacking energy: -784.354 Base-Backbone interact. energy: 0.403 local terms energy: -788.226214 where: bonds (distance) C4'-P energy: -139.512 bonds (distance) P-C4' energy: -157.526 flat angles C4'-P-C4' energy: -166.361 flat angles P-C4'-P energy: -107.338 tors. eta vs tors. theta energy: -217.490 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2599.984272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.984272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.294555 (E_RNA) where: Base-Base interactions energy: -1801.248 where: short stacking energy: -758.228 Base-Backbone interact. energy: -4.499 local terms energy: -797.548072 where: bonds (distance) C4'-P energy: -147.101 bonds (distance) P-C4' energy: -152.623 flat angles C4'-P-C4' energy: -160.980 flat angles P-C4'-P energy: -112.553 tors. eta vs tors. theta energy: -224.291 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2517.213440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.213440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.460289 (E_RNA) where: Base-Base interactions energy: -1768.648 where: short stacking energy: -736.586 Base-Backbone interact. energy: 2.580 local terms energy: -756.392914 where: bonds (distance) C4'-P energy: -136.026 bonds (distance) P-C4' energy: -133.818 flat angles C4'-P-C4' energy: -160.396 flat angles P-C4'-P energy: -107.572 tors. eta vs tors. theta energy: -218.581 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2373.908366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.908366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.179254 (E_RNA) where: Base-Base interactions energy: -1658.964 where: short stacking energy: -679.996 Base-Backbone interact. energy: -1.270 local terms energy: -716.945069 where: bonds (distance) C4'-P energy: -123.294 bonds (distance) P-C4' energy: -128.361 flat angles C4'-P-C4' energy: -160.713 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -198.590 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2289.882443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.882443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.716653 (E_RNA) where: Base-Base interactions energy: -1585.997 where: short stacking energy: -647.095 Base-Backbone interact. energy: -0.858 local terms energy: -706.861224 where: bonds (distance) C4'-P energy: -158.035 bonds (distance) P-C4' energy: -145.603 flat angles C4'-P-C4' energy: -137.158 flat angles P-C4'-P energy: -97.511 tors. eta vs tors. theta energy: -168.555 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2212.362930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.362930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.944247 (E_RNA) where: Base-Base interactions energy: -1559.426 where: short stacking energy: -626.729 Base-Backbone interact. energy: -1.770 local terms energy: -655.748292 where: bonds (distance) C4'-P energy: -119.093 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -152.846 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -170.283 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2178.620826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.620826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.531097 (E_RNA) where: Base-Base interactions energy: -1523.116 where: short stacking energy: -629.108 Base-Backbone interact. energy: 8.958 local terms energy: -667.372814 where: bonds (distance) C4'-P energy: -139.374 bonds (distance) P-C4' energy: -112.414 flat angles C4'-P-C4' energy: -155.373 flat angles P-C4'-P energy: -82.279 tors. eta vs tors. theta energy: -177.932 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2029.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.760811 (E_RNA) where: Base-Base interactions energy: -1420.860 where: short stacking energy: -561.504 Base-Backbone interact. energy: 0.108 local terms energy: -617.008610 where: bonds (distance) C4'-P energy: -144.050 bonds (distance) P-C4' energy: -108.735 flat angles C4'-P-C4' energy: -147.956 flat angles P-C4'-P energy: -74.143 tors. eta vs tors. theta energy: -142.123 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1933.206166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.206166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.072429 (E_RNA) where: Base-Base interactions energy: -1350.140 where: short stacking energy: -550.963 Base-Backbone interact. energy: -3.756 local terms energy: -595.176012 where: bonds (distance) C4'-P energy: -100.249 bonds (distance) P-C4' energy: -114.701 flat angles C4'-P-C4' energy: -152.913 flat angles P-C4'-P energy: -80.801 tors. eta vs tors. theta energy: -146.512 Dist. restrs. and SS energy: 15.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2788.162220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.162220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.341701 (E_RNA) where: Base-Base interactions energy: -1928.370 where: short stacking energy: -806.456 Base-Backbone interact. energy: 1.078 local terms energy: -864.049800 where: bonds (distance) C4'-P energy: -152.936 bonds (distance) P-C4' energy: -164.986 flat angles C4'-P-C4' energy: -174.310 flat angles P-C4'-P energy: -133.304 tors. eta vs tors. theta energy: -238.514 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2673.259841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.259841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.257078 (E_RNA) where: Base-Base interactions energy: -1865.014 where: short stacking energy: -794.763 Base-Backbone interact. energy: -3.340 local terms energy: -807.902948 where: bonds (distance) C4'-P energy: -135.777 bonds (distance) P-C4' energy: -142.422 flat angles C4'-P-C4' energy: -171.810 flat angles P-C4'-P energy: -120.656 tors. eta vs tors. theta energy: -237.238 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2607.075073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.075073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.946683 (E_RNA) where: Base-Base interactions energy: -1835.331 where: short stacking energy: -776.856 Base-Backbone interact. energy: -2.397 local terms energy: -770.218965 where: bonds (distance) C4'-P energy: -139.369 bonds (distance) P-C4' energy: -132.850 flat angles C4'-P-C4' energy: -172.367 flat angles P-C4'-P energy: -105.479 tors. eta vs tors. theta energy: -220.154 Dist. restrs. and SS energy: 0.872 (S_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: 411 Temperature: 1.050000 Total energy: -2495.872879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.872879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.354715 (E_RNA) where: Base-Base interactions energy: -1719.667 where: short stacking energy: -726.559 Base-Backbone interact. energy: -1.376 local terms energy: -778.312237 where: bonds (distance) C4'-P energy: -134.209 bonds (distance) P-C4' energy: -145.591 flat angles C4'-P-C4' energy: -145.474 flat angles P-C4'-P energy: -122.513 tors. eta vs tors. theta energy: -230.524 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2382.423412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.423412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.434789 (E_RNA) where: Base-Base interactions energy: -1654.447 where: short stacking energy: -700.507 Base-Backbone interact. energy: -2.834 local terms energy: -730.153258 where: bonds (distance) C4'-P energy: -118.801 bonds (distance) P-C4' energy: -134.178 flat angles C4'-P-C4' energy: -162.989 flat angles P-C4'-P energy: -105.352 tors. eta vs tors. theta energy: -208.834 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2296.550353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.550353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.070309 (E_RNA) where: Base-Base interactions energy: -1595.387 where: short stacking energy: -659.782 Base-Backbone interact. energy: -4.675 local terms energy: -702.008306 where: bonds (distance) C4'-P energy: -124.534 bonds (distance) P-C4' energy: -122.974 flat angles C4'-P-C4' energy: -153.741 flat angles P-C4'-P energy: -110.630 tors. eta vs tors. theta energy: -190.129 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2206.490785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.490785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.585585 (E_RNA) where: Base-Base interactions energy: -1543.005 where: short stacking energy: -638.874 Base-Backbone interact. energy: -0.353 local terms energy: -666.227526 where: bonds (distance) C4'-P energy: -122.921 bonds (distance) P-C4' energy: -129.665 flat angles C4'-P-C4' energy: -153.789 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -168.766 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2182.668003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.668003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.195759 (E_RNA) where: Base-Base interactions energy: -1550.162 where: short stacking energy: -629.284 Base-Backbone interact. energy: 0.025 local terms energy: -635.058500 where: bonds (distance) C4'-P energy: -146.541 bonds (distance) P-C4' energy: -101.339 flat angles C4'-P-C4' energy: -133.114 flat angles P-C4'-P energy: -90.848 tors. eta vs tors. theta energy: -163.217 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2081.728974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.728974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.616368 (E_RNA) where: Base-Base interactions energy: -1452.605 where: short stacking energy: -593.490 Base-Backbone interact. energy: 4.918 local terms energy: -637.929740 where: bonds (distance) C4'-P energy: -127.278 bonds (distance) P-C4' energy: -126.677 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -74.273 tors. eta vs tors. theta energy: -166.795 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1935.460154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.460154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.971206 (E_RNA) where: Base-Base interactions energy: -1342.196 where: short stacking energy: -529.641 Base-Backbone interact. energy: -4.893 local terms energy: -595.881618 where: bonds (distance) C4'-P energy: -118.011 bonds (distance) P-C4' energy: -117.980 flat angles C4'-P-C4' energy: -138.031 flat angles P-C4'-P energy: -87.379 tors. eta vs tors. theta energy: -134.481 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2781.556009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.556009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.172618 (E_RNA) where: Base-Base interactions energy: -1936.250 where: short stacking energy: -793.217 Base-Backbone interact. energy: -3.320 local terms energy: -843.602623 where: bonds (distance) C4'-P energy: -155.181 bonds (distance) P-C4' energy: -159.831 flat angles C4'-P-C4' energy: -168.670 flat angles P-C4'-P energy: -131.621 tors. eta vs tors. theta energy: -228.300 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2696.568628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.568628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.570231 (E_RNA) where: Base-Base interactions energy: -1878.521 where: short stacking energy: -816.230 Base-Backbone interact. energy: -2.690 local terms energy: -818.358702 where: bonds (distance) C4'-P energy: -147.181 bonds (distance) P-C4' energy: -142.647 flat angles C4'-P-C4' energy: -180.150 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -246.618 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2649.402712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.402712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.022414 (E_RNA) where: Base-Base interactions energy: -1845.681 where: short stacking energy: -785.568 Base-Backbone interact. energy: -1.121 local terms energy: -805.220975 where: bonds (distance) C4'-P energy: -153.845 bonds (distance) P-C4' energy: -145.226 flat angles C4'-P-C4' energy: -167.687 flat angles P-C4'-P energy: -111.035 tors. eta vs tors. theta energy: -227.428 Dist. restrs. and SS energy: 2.620 (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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2511.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.493030 (E_RNA) where: Base-Base interactions energy: -1749.027 where: short stacking energy: -757.449 Base-Backbone interact. energy: -1.584 local terms energy: -764.881803 where: bonds (distance) C4'-P energy: -133.597 bonds (distance) P-C4' energy: -144.270 flat angles C4'-P-C4' energy: -167.531 flat angles P-C4'-P energy: -108.310 tors. eta vs tors. theta energy: -211.174 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2368.244678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.244678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.368693 (E_RNA) where: Base-Base interactions energy: -1663.581 where: short stacking energy: -704.903 Base-Backbone interact. energy: -3.742 local terms energy: -705.045924 where: bonds (distance) C4'-P energy: -137.251 bonds (distance) P-C4' energy: -139.209 flat angles C4'-P-C4' energy: -135.676 flat angles P-C4'-P energy: -95.247 tors. eta vs tors. theta energy: -197.663 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2267.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.138691 (E_RNA) where: Base-Base interactions energy: -1574.288 where: short stacking energy: -667.913 Base-Backbone interact. energy: -2.083 local terms energy: -695.768031 where: bonds (distance) C4'-P energy: -130.787 bonds (distance) P-C4' energy: -122.959 flat angles C4'-P-C4' energy: -151.116 flat angles P-C4'-P energy: -108.674 tors. eta vs tors. theta energy: -182.233 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2254.361920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.361920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.201382 (E_RNA) where: Base-Base interactions energy: -1563.574 where: short stacking energy: -656.462 Base-Backbone interact. energy: -3.095 local terms energy: -691.531855 where: bonds (distance) C4'-P energy: -107.142 bonds (distance) P-C4' energy: -140.612 flat angles C4'-P-C4' energy: -146.083 flat angles P-C4'-P energy: -101.917 tors. eta vs tors. theta energy: -195.778 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2188.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.246565 (E_RNA) where: Base-Base interactions energy: -1512.589 where: short stacking energy: -627.648 Base-Backbone interact. energy: -1.565 local terms energy: -677.092442 where: bonds (distance) C4'-P energy: -127.097 bonds (distance) P-C4' energy: -119.525 flat angles C4'-P-C4' energy: -155.378 flat angles P-C4'-P energy: -80.147 tors. eta vs tors. theta energy: -194.946 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2094.918300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.918300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.889221 (E_RNA) where: Base-Base interactions energy: -1469.541 where: short stacking energy: -575.081 Base-Backbone interact. energy: -2.588 local terms energy: -627.759776 where: bonds (distance) C4'-P energy: -123.045 bonds (distance) P-C4' energy: -125.505 flat angles C4'-P-C4' energy: -129.389 flat angles P-C4'-P energy: -95.998 tors. eta vs tors. theta energy: -153.824 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1926.532462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.532462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.565733 (E_RNA) where: Base-Base interactions energy: -1352.662 where: short stacking energy: -559.621 Base-Backbone interact. energy: -1.423 local terms energy: -581.481196 where: bonds (distance) C4'-P energy: -119.831 bonds (distance) P-C4' energy: -115.779 flat angles C4'-P-C4' energy: -124.585 flat angles P-C4'-P energy: -76.333 tors. eta vs tors. theta energy: -144.953 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2771.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.352773 (E_RNA) where: Base-Base interactions energy: -1935.756 where: short stacking energy: -822.041 Base-Backbone interact. energy: -5.178 local terms energy: -832.418121 where: bonds (distance) C4'-P energy: -147.337 bonds (distance) P-C4' energy: -155.176 flat angles C4'-P-C4' energy: -180.280 flat angles P-C4'-P energy: -104.427 tors. eta vs tors. theta energy: -245.198 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2736.199682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.199682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.007002 (E_RNA) where: Base-Base interactions energy: -1874.095 where: short stacking energy: -809.900 Base-Backbone interact. energy: -3.832 local terms energy: -860.079740 where: bonds (distance) C4'-P energy: -146.684 bonds (distance) P-C4' energy: -163.771 flat angles C4'-P-C4' energy: -180.368 flat angles P-C4'-P energy: -118.842 tors. eta vs tors. theta energy: -250.414 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2622.672107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.672107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.077921 (E_RNA) where: Base-Base interactions energy: -1836.850 where: short stacking energy: -750.223 Base-Backbone interact. energy: -1.772 local terms energy: -786.456418 where: bonds (distance) C4'-P energy: -111.533 bonds (distance) P-C4' energy: -166.150 flat angles C4'-P-C4' energy: -183.142 flat angles P-C4'-P energy: -108.914 tors. eta vs tors. theta energy: -216.717 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2483.894405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.894405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.860033 (E_RNA) where: Base-Base interactions energy: -1752.515 where: short stacking energy: -740.527 Base-Backbone interact. energy: 0.973 local terms energy: -737.317657 where: bonds (distance) C4'-P energy: -140.725 bonds (distance) P-C4' energy: -134.001 flat angles C4'-P-C4' energy: -141.051 flat angles P-C4'-P energy: -106.049 tors. eta vs tors. theta energy: -215.491 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2347.396015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.396015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.129846 (E_RNA) where: Base-Base interactions energy: -1651.907 where: short stacking energy: -682.388 Base-Backbone interact. energy: 0.399 local terms energy: -698.621708 where: bonds (distance) C4'-P energy: -124.080 bonds (distance) P-C4' energy: -131.473 flat angles C4'-P-C4' energy: -155.958 flat angles P-C4'-P energy: -99.762 tors. eta vs tors. theta energy: -187.350 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2321.598261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.598261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.761316 (E_RNA) where: Base-Base interactions energy: -1612.201 where: short stacking energy: -666.588 Base-Backbone interact. energy: -1.171 local terms energy: -711.390124 where: bonds (distance) C4'-P energy: -116.380 bonds (distance) P-C4' energy: -138.877 flat angles C4'-P-C4' energy: -151.487 flat angles P-C4'-P energy: -97.714 tors. eta vs tors. theta energy: -206.932 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2246.647239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.647239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.613097 (E_RNA) where: Base-Base interactions energy: -1571.358 where: short stacking energy: -641.565 Base-Backbone interact. energy: -3.636 local terms energy: -673.618877 where: bonds (distance) C4'-P energy: -122.649 bonds (distance) P-C4' energy: -133.917 flat angles C4'-P-C4' energy: -141.179 flat angles P-C4'-P energy: -100.890 tors. eta vs tors. theta energy: -174.984 Dist. restrs. and SS energy: 1.966 (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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2188.704512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.704512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.222539 (E_RNA) where: Base-Base interactions energy: -1568.220 where: short stacking energy: -679.129 Base-Backbone interact. energy: -0.165 local terms energy: -626.837243 where: bonds (distance) C4'-P energy: -95.097 bonds (distance) P-C4' energy: -116.413 flat angles C4'-P-C4' energy: -136.953 flat angles P-C4'-P energy: -89.634 tors. eta vs tors. theta energy: -188.740 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2045.926523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.926523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.503965 (E_RNA) where: Base-Base interactions energy: -1399.083 where: short stacking energy: -566.131 Base-Backbone interact. energy: -1.226 local terms energy: -654.195351 where: bonds (distance) C4'-P energy: -126.608 bonds (distance) P-C4' energy: -132.746 flat angles C4'-P-C4' energy: -129.840 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -172.777 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1884.767058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.767058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.004391 (E_RNA) where: Base-Base interactions energy: -1334.306 where: short stacking energy: -524.075 Base-Backbone interact. energy: 8.449 local terms energy: -563.147069 where: bonds (distance) C4'-P energy: -109.860 bonds (distance) P-C4' energy: -112.820 flat angles C4'-P-C4' energy: -123.907 flat angles P-C4'-P energy: -82.308 tors. eta vs tors. theta energy: -134.253 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2765.885475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.885475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.367328 (E_RNA) where: Base-Base interactions energy: -1922.491 where: short stacking energy: -812.644 Base-Backbone interact. energy: -2.577 local terms energy: -843.300059 where: bonds (distance) C4'-P energy: -154.773 bonds (distance) P-C4' energy: -155.613 flat angles C4'-P-C4' energy: -183.149 flat angles P-C4'-P energy: -114.399 tors. eta vs tors. theta energy: -235.366 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2717.431918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.431918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.621573 (E_RNA) where: Base-Base interactions energy: -1876.706 where: short stacking energy: -784.437 Base-Backbone interact. energy: -5.047 local terms energy: -840.868669 where: bonds (distance) C4'-P energy: -156.651 bonds (distance) P-C4' energy: -159.503 flat angles C4'-P-C4' energy: -163.976 flat angles P-C4'-P energy: -116.287 tors. eta vs tors. theta energy: -244.451 Dist. restrs. and SS energy: 5.190 (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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2597.564188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.564188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.005769 (E_RNA) where: Base-Base interactions energy: -1824.802 where: short stacking energy: -757.696 Base-Backbone interact. energy: -2.708 local terms energy: -771.496280 where: bonds (distance) C4'-P energy: -133.424 bonds (distance) P-C4' energy: -148.777 flat angles C4'-P-C4' energy: -163.517 flat angles P-C4'-P energy: -112.649 tors. eta vs tors. theta energy: -213.131 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2533.475386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.208183 (E_RNA) where: Base-Base interactions energy: -1743.230 where: short stacking energy: -703.981 Base-Backbone interact. energy: -2.063 local terms energy: -792.914823 where: bonds (distance) C4'-P energy: -149.648 bonds (distance) P-C4' energy: -153.506 flat angles C4'-P-C4' energy: -166.000 flat angles P-C4'-P energy: -114.627 tors. eta vs tors. theta energy: -209.134 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2353.527776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.527776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.637298 (E_RNA) where: Base-Base interactions energy: -1620.473 where: short stacking energy: -679.856 Base-Backbone interact. energy: -2.235 local terms energy: -735.929009 where: bonds (distance) C4'-P energy: -129.801 bonds (distance) P-C4' energy: -129.729 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -117.917 tors. eta vs tors. theta energy: -210.712 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2295.302871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.302871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.698542 (E_RNA) where: Base-Base interactions energy: -1600.451 where: short stacking energy: -645.239 Base-Backbone interact. energy: -3.053 local terms energy: -696.194826 where: bonds (distance) C4'-P energy: -125.426 bonds (distance) P-C4' energy: -139.024 flat angles C4'-P-C4' energy: -147.180 flat angles P-C4'-P energy: -89.607 tors. eta vs tors. theta energy: -194.959 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2227.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.879154 (E_RNA) where: Base-Base interactions energy: -1521.770 where: short stacking energy: -633.704 Base-Backbone interact. energy: -1.703 local terms energy: -711.406151 where: bonds (distance) C4'-P energy: -139.256 bonds (distance) P-C4' energy: -126.266 flat angles C4'-P-C4' energy: -160.916 flat angles P-C4'-P energy: -93.034 tors. eta vs tors. theta energy: -191.934 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2067.106661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.106661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.015406 (E_RNA) where: Base-Base interactions energy: -1436.343 where: short stacking energy: -573.877 Base-Backbone interact. energy: 3.354 local terms energy: -638.026054 where: bonds (distance) C4'-P energy: -128.582 bonds (distance) P-C4' energy: -133.564 flat angles C4'-P-C4' energy: -128.500 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -147.378 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2086.219904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.219904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.673532 (E_RNA) where: Base-Base interactions energy: -1441.908 where: short stacking energy: -598.316 Base-Backbone interact. energy: -3.026 local terms energy: -645.739420 where: bonds (distance) C4'-P energy: -112.551 bonds (distance) P-C4' energy: -136.404 flat angles C4'-P-C4' energy: -148.204 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -165.131 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1890.612917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.612917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.680357 (E_RNA) where: Base-Base interactions energy: -1341.637 where: short stacking energy: -545.715 Base-Backbone interact. energy: 0.557 local terms energy: -559.600371 where: bonds (distance) C4'-P energy: -119.272 bonds (distance) P-C4' energy: -137.258 flat angles C4'-P-C4' energy: -105.881 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -143.628 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2766.863518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.863518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.647885 (E_RNA) where: Base-Base interactions energy: -1932.031 where: short stacking energy: -805.973 Base-Backbone interact. energy: -6.521 local terms energy: -832.096706 where: bonds (distance) C4'-P energy: -130.715 bonds (distance) P-C4' energy: -149.767 flat angles C4'-P-C4' energy: -176.988 flat angles P-C4'-P energy: -132.727 tors. eta vs tors. theta energy: -241.901 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2712.011467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.011467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.835891 (E_RNA) where: Base-Base interactions energy: -1891.804 where: short stacking energy: -790.797 Base-Backbone interact. energy: -1.042 local terms energy: -821.989780 where: bonds (distance) C4'-P energy: -161.731 bonds (distance) P-C4' energy: -153.463 flat angles C4'-P-C4' energy: -166.414 flat angles P-C4'-P energy: -108.500 tors. eta vs tors. theta energy: -231.882 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2601.800281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.800281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.813064 (E_RNA) where: Base-Base interactions energy: -1810.457 where: short stacking energy: -749.551 Base-Backbone interact. energy: -0.098 local terms energy: -794.257887 where: bonds (distance) C4'-P energy: -142.247 bonds (distance) P-C4' energy: -153.710 flat angles C4'-P-C4' energy: -173.745 flat angles P-C4'-P energy: -96.732 tors. eta vs tors. theta energy: -227.823 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2525.403453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.403453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.852435 (E_RNA) where: Base-Base interactions energy: -1759.856 where: short stacking energy: -723.137 Base-Backbone interact. energy: -0.829 local terms energy: -768.166556 where: bonds (distance) C4'-P energy: -146.530 bonds (distance) P-C4' energy: -146.150 flat angles C4'-P-C4' energy: -156.619 flat angles P-C4'-P energy: -101.830 tors. eta vs tors. theta energy: -217.038 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2365.738649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.738649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.171549 (E_RNA) where: Base-Base interactions energy: -1642.063 where: short stacking energy: -691.740 Base-Backbone interact. energy: -3.143 local terms energy: -723.965706 where: bonds (distance) C4'-P energy: -128.076 bonds (distance) P-C4' energy: -151.156 flat angles C4'-P-C4' energy: -147.644 flat angles P-C4'-P energy: -86.829 tors. eta vs tors. theta energy: -210.262 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2316.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.049966 (E_RNA) where: Base-Base interactions energy: -1635.014 where: short stacking energy: -669.902 Base-Backbone interact. energy: -4.171 local terms energy: -679.865379 where: bonds (distance) C4'-P energy: -122.905 bonds (distance) P-C4' energy: -102.683 flat angles C4'-P-C4' energy: -162.364 flat angles P-C4'-P energy: -93.514 tors. eta vs tors. theta energy: -198.399 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2229.934151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.934151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.374225 (E_RNA) where: Base-Base interactions energy: -1538.527 where: short stacking energy: -664.914 Base-Backbone interact. energy: -0.732 local terms energy: -694.114823 where: bonds (distance) C4'-P energy: -119.329 bonds (distance) P-C4' energy: -120.559 flat angles C4'-P-C4' energy: -142.317 flat angles P-C4'-P energy: -105.052 tors. eta vs tors. theta energy: -206.857 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2164.373418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.373418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.369152 (E_RNA) where: Base-Base interactions energy: -1499.927 where: short stacking energy: -614.459 Base-Backbone interact. energy: -0.855 local terms energy: -666.586788 where: bonds (distance) C4'-P energy: -131.094 bonds (distance) P-C4' energy: -117.564 flat angles C4'-P-C4' energy: -143.594 flat angles P-C4'-P energy: -93.980 tors. eta vs tors. theta energy: -180.355 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2070.070716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.070716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.382722 (E_RNA) where: Base-Base interactions energy: -1435.421 where: short stacking energy: -586.583 Base-Backbone interact. energy: -3.931 local terms energy: -638.029890 where: bonds (distance) C4'-P energy: -100.547 bonds (distance) P-C4' energy: -135.615 flat angles C4'-P-C4' energy: -156.508 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -162.028 Dist. restrs. and SS energy: 7.312 (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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1873.953615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.953615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.196124 (E_RNA) where: Base-Base interactions energy: -1327.558 where: short stacking energy: -529.720 Base-Backbone interact. energy: -3.191 local terms energy: -558.447199 where: bonds (distance) C4'-P energy: -97.209 bonds (distance) P-C4' energy: -109.773 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -81.837 tors. eta vs tors. theta energy: -130.471 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2757.359847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.359847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.786623 (E_RNA) where: Base-Base interactions energy: -1915.949 where: short stacking energy: -799.266 Base-Backbone interact. energy: -6.452 local terms energy: -836.385946 where: bonds (distance) C4'-P energy: -154.989 bonds (distance) P-C4' energy: -146.051 flat angles C4'-P-C4' energy: -177.472 flat angles P-C4'-P energy: -119.538 tors. eta vs tors. theta energy: -238.336 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2689.645139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.645139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.111729 (E_RNA) where: Base-Base interactions energy: -1884.188 where: short stacking energy: -806.969 Base-Backbone interact. energy: -2.215 local terms energy: -806.708567 where: bonds (distance) C4'-P energy: -139.579 bonds (distance) P-C4' energy: -139.581 flat angles C4'-P-C4' energy: -171.815 flat angles P-C4'-P energy: -111.237 tors. eta vs tors. theta energy: -244.496 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2605.633314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.633314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.403346 (E_RNA) where: Base-Base interactions energy: -1812.108 where: short stacking energy: -769.939 Base-Backbone interact. energy: -3.052 local terms energy: -793.243666 where: bonds (distance) C4'-P energy: -137.312 bonds (distance) P-C4' energy: -144.435 flat angles C4'-P-C4' energy: -153.598 flat angles P-C4'-P energy: -119.309 tors. eta vs tors. theta energy: -238.590 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2490.047681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.047681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.884128 (E_RNA) where: Base-Base interactions energy: -1737.008 where: short stacking energy: -741.556 Base-Backbone interact. energy: 3.678 local terms energy: -760.554425 where: bonds (distance) C4'-P energy: -136.966 bonds (distance) P-C4' energy: -127.984 flat angles C4'-P-C4' energy: -156.969 flat angles P-C4'-P energy: -124.538 tors. eta vs tors. theta energy: -214.096 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2362.217147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.217147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.958518 (E_RNA) where: Base-Base interactions energy: -1652.814 where: short stacking energy: -693.797 Base-Backbone interact. energy: 0.387 local terms energy: -712.531452 where: bonds (distance) C4'-P energy: -128.338 bonds (distance) P-C4' energy: -119.585 flat angles C4'-P-C4' energy: -159.931 flat angles P-C4'-P energy: -100.775 tors. eta vs tors. theta energy: -203.903 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2301.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.118932 (E_RNA) where: Base-Base interactions energy: -1594.976 where: short stacking energy: -670.719 Base-Backbone interact. energy: -3.303 local terms energy: -709.839645 where: bonds (distance) C4'-P energy: -139.875 bonds (distance) P-C4' energy: -135.346 flat angles C4'-P-C4' energy: -145.269 flat angles P-C4'-P energy: -97.113 tors. eta vs tors. theta energy: -192.237 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2205.911572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.911572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.196475 (E_RNA) where: Base-Base interactions energy: -1539.672 where: short stacking energy: -630.076 Base-Backbone interact. energy: -1.469 local terms energy: -668.055644 where: bonds (distance) C4'-P energy: -129.057 bonds (distance) P-C4' energy: -116.883 flat angles C4'-P-C4' energy: -148.585 flat angles P-C4'-P energy: -102.132 tors. eta vs tors. theta energy: -171.399 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2195.165920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.791796 (E_RNA) where: Base-Base interactions energy: -1537.292 where: short stacking energy: -633.427 Base-Backbone interact. energy: 1.338 local terms energy: -661.837676 where: bonds (distance) C4'-P energy: -113.275 bonds (distance) P-C4' energy: -120.443 flat angles C4'-P-C4' energy: -128.054 flat angles P-C4'-P energy: -103.539 tors. eta vs tors. theta energy: -196.527 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2025.379687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.379687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.459495 (E_RNA) where: Base-Base interactions energy: -1435.413 where: short stacking energy: -569.855 Base-Backbone interact. energy: 3.575 local terms energy: -597.621715 where: bonds (distance) C4'-P energy: -128.424 bonds (distance) P-C4' energy: -101.766 flat angles C4'-P-C4' energy: -134.542 flat angles P-C4'-P energy: -89.592 tors. eta vs tors. theta energy: -143.297 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1901.154665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.154665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.667201 (E_RNA) where: Base-Base interactions energy: -1340.222 where: short stacking energy: -537.722 Base-Backbone interact. energy: -1.901 local terms energy: -570.543383 where: bonds (distance) C4'-P energy: -116.733 bonds (distance) P-C4' energy: -117.053 flat angles C4'-P-C4' energy: -126.930 flat angles P-C4'-P energy: -67.470 tors. eta vs tors. theta energy: -142.357 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2802.984462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.984462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.589962 (E_RNA) where: Base-Base interactions energy: -1949.637 where: short stacking energy: -822.112 Base-Backbone interact. energy: -3.978 local terms energy: -850.975420 where: bonds (distance) C4'-P energy: -157.618 bonds (distance) P-C4' energy: -152.935 flat angles C4'-P-C4' energy: -169.653 flat angles P-C4'-P energy: -123.640 tors. eta vs tors. theta energy: -247.129 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2661.256170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.256170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.094120 (E_RNA) where: Base-Base interactions energy: -1863.175 where: short stacking energy: -777.911 Base-Backbone interact. energy: -5.159 local terms energy: -795.759901 where: bonds (distance) C4'-P energy: -137.047 bonds (distance) P-C4' energy: -147.055 flat angles C4'-P-C4' energy: -176.383 flat angles P-C4'-P energy: -112.058 tors. eta vs tors. theta energy: -223.216 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2598.343363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.343363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.286140 (E_RNA) where: Base-Base interactions energy: -1799.148 where: short stacking energy: -754.928 Base-Backbone interact. energy: -4.329 local terms energy: -797.808352 where: bonds (distance) C4'-P energy: -135.896 bonds (distance) P-C4' energy: -144.495 flat angles C4'-P-C4' energy: -175.991 flat angles P-C4'-P energy: -111.368 tors. eta vs tors. theta energy: -230.059 Dist. restrs. and SS energy: 2.943 (S_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: 417 Temperature: 1.050000 Total energy: -2512.215892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.215892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.377377 (E_RNA) where: Base-Base interactions energy: -1747.089 where: short stacking energy: -718.653 Base-Backbone interact. energy: -3.810 local terms energy: -766.479226 where: bonds (distance) C4'-P energy: -131.338 bonds (distance) P-C4' energy: -133.799 flat angles C4'-P-C4' energy: -173.933 flat angles P-C4'-P energy: -114.206 tors. eta vs tors. theta energy: -213.203 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2384.096749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.096749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.965336 (E_RNA) where: Base-Base interactions energy: -1643.894 where: short stacking energy: -679.839 Base-Backbone interact. energy: 0.182 local terms energy: -743.252351 where: bonds (distance) C4'-P energy: -149.642 bonds (distance) P-C4' energy: -137.385 flat angles C4'-P-C4' energy: -152.639 flat angles P-C4'-P energy: -98.905 tors. eta vs tors. theta energy: -204.682 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2344.880249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.880249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.539952 (E_RNA) where: Base-Base interactions energy: -1648.041 where: short stacking energy: -671.159 Base-Backbone interact. energy: 0.036 local terms energy: -700.535158 where: bonds (distance) C4'-P energy: -119.741 bonds (distance) P-C4' energy: -145.369 flat angles C4'-P-C4' energy: -164.424 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -178.871 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2192.442823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.442823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.399712 (E_RNA) where: Base-Base interactions energy: -1511.314 where: short stacking energy: -609.657 Base-Backbone interact. energy: 1.680 local terms energy: -686.765396 where: bonds (distance) C4'-P energy: -121.398 bonds (distance) P-C4' energy: -133.572 flat angles C4'-P-C4' energy: -150.901 flat angles P-C4'-P energy: -105.019 tors. eta vs tors. theta energy: -175.875 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2178.888970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.888970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.462150 (E_RNA) where: Base-Base interactions energy: -1530.381 where: short stacking energy: -638.407 Base-Backbone interact. energy: -3.181 local terms energy: -649.900117 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -124.680 flat angles C4'-P-C4' energy: -139.046 flat angles P-C4'-P energy: -79.119 tors. eta vs tors. theta energy: -183.356 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2071.006836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.006836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.098165 (E_RNA) where: Base-Base interactions energy: -1450.240 where: short stacking energy: -593.749 Base-Backbone interact. energy: -3.328 local terms energy: -620.529509 where: bonds (distance) C4'-P energy: -116.499 bonds (distance) P-C4' energy: -119.870 flat angles C4'-P-C4' energy: -123.941 flat angles P-C4'-P energy: -86.504 tors. eta vs tors. theta energy: -173.716 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1910.511892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.511892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.371080 (E_RNA) where: Base-Base interactions energy: -1352.890 where: short stacking energy: -542.333 Base-Backbone interact. energy: 1.883 local terms energy: -568.363522 where: bonds (distance) C4'-P energy: -89.348 bonds (distance) P-C4' energy: -105.524 flat angles C4'-P-C4' energy: -138.101 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -144.407 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2760.971647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.971647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.018768 (E_RNA) where: Base-Base interactions energy: -1928.597 where: short stacking energy: -808.289 Base-Backbone interact. energy: -6.557 local terms energy: -828.865337 where: bonds (distance) C4'-P energy: -142.635 bonds (distance) P-C4' energy: -136.455 flat angles C4'-P-C4' energy: -171.402 flat angles P-C4'-P energy: -129.265 tors. eta vs tors. theta energy: -249.109 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2679.504513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.504513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.065697 (E_RNA) where: Base-Base interactions energy: -1854.500 where: short stacking energy: -773.935 Base-Backbone interact. energy: -5.957 local terms energy: -822.609284 where: bonds (distance) C4'-P energy: -160.390 bonds (distance) P-C4' energy: -138.507 flat angles C4'-P-C4' energy: -178.277 flat angles P-C4'-P energy: -114.046 tors. eta vs tors. theta energy: -231.389 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2632.122681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.122681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.153395 (E_RNA) where: Base-Base interactions energy: -1821.286 where: short stacking energy: -762.490 Base-Backbone interact. energy: 0.939 local terms energy: -813.806379 where: bonds (distance) C4'-P energy: -143.077 bonds (distance) P-C4' energy: -152.173 flat angles C4'-P-C4' energy: -172.986 flat angles P-C4'-P energy: -110.701 tors. eta vs tors. theta energy: -234.868 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2519.443877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.443877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.422878 (E_RNA) where: Base-Base interactions energy: -1780.481 where: short stacking energy: -739.011 Base-Backbone interact. energy: -0.317 local terms energy: -740.624288 where: bonds (distance) C4'-P energy: -120.436 bonds (distance) P-C4' energy: -153.505 flat angles C4'-P-C4' energy: -164.158 flat angles P-C4'-P energy: -96.888 tors. eta vs tors. theta energy: -205.639 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2354.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.886422 (E_RNA) where: Base-Base interactions energy: -1641.008 where: short stacking energy: -686.728 Base-Backbone interact. energy: -2.662 local terms energy: -713.216326 where: bonds (distance) C4'-P energy: -124.649 bonds (distance) P-C4' energy: -144.217 flat angles C4'-P-C4' energy: -145.592 flat angles P-C4'-P energy: -105.570 tors. eta vs tors. theta energy: -193.188 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: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2304.795939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.795939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.911531 (E_RNA) where: Base-Base interactions energy: -1594.045 where: short stacking energy: -659.538 Base-Backbone interact. energy: -4.006 local terms energy: -710.860616 where: bonds (distance) C4'-P energy: -132.552 bonds (distance) P-C4' energy: -143.200 flat angles C4'-P-C4' energy: -141.478 flat angles P-C4'-P energy: -101.244 tors. eta vs tors. theta energy: -192.387 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2196.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.212181 (E_RNA) where: Base-Base interactions energy: -1545.726 where: short stacking energy: -619.774 Base-Backbone interact. energy: -3.240 local terms energy: -652.245688 where: bonds (distance) C4'-P energy: -112.510 bonds (distance) P-C4' energy: -138.915 flat angles C4'-P-C4' energy: -147.471 flat angles P-C4'-P energy: -86.683 tors. eta vs tors. theta energy: -166.667 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2163.866597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.866597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.793229 (E_RNA) where: Base-Base interactions energy: -1538.386 where: short stacking energy: -640.525 Base-Backbone interact. energy: -2.655 local terms energy: -628.752196 where: bonds (distance) C4'-P energy: -114.459 bonds (distance) P-C4' energy: -104.721 flat angles C4'-P-C4' energy: -149.598 flat angles P-C4'-P energy: -92.728 tors. eta vs tors. theta energy: -167.246 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2098.808992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.808992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.342460 (E_RNA) where: Base-Base interactions energy: -1454.378 where: short stacking energy: -581.964 Base-Backbone interact. energy: 3.659 local terms energy: -651.623298 where: bonds (distance) C4'-P energy: -114.021 bonds (distance) P-C4' energy: -129.517 flat angles C4'-P-C4' energy: -140.840 flat angles P-C4'-P energy: -89.548 tors. eta vs tors. theta energy: -177.697 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1963.355179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.355179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.201370 (E_RNA) where: Base-Base interactions energy: -1381.492 where: short stacking energy: -579.338 Base-Backbone interact. energy: -3.858 local terms energy: -587.851866 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -108.717 flat angles C4'-P-C4' energy: -123.629 flat angles P-C4'-P energy: -74.335 tors. eta vs tors. theta energy: -160.327 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2745.678665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.678665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.266281 (E_RNA) where: Base-Base interactions energy: -1897.397 where: short stacking energy: -761.474 Base-Backbone interact. energy: -5.337 local terms energy: -846.532478 where: bonds (distance) C4'-P energy: -153.236 bonds (distance) P-C4' energy: -157.583 flat angles C4'-P-C4' energy: -173.106 flat angles P-C4'-P energy: -117.734 tors. eta vs tors. theta energy: -244.874 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2717.857121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.857121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.707500 (E_RNA) where: Base-Base interactions energy: -1879.275 where: short stacking energy: -774.521 Base-Backbone interact. energy: -9.237 local terms energy: -833.195057 where: bonds (distance) C4'-P energy: -156.658 bonds (distance) P-C4' energy: -151.786 flat angles C4'-P-C4' energy: -174.935 flat angles P-C4'-P energy: -109.073 tors. eta vs tors. theta energy: -240.743 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: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2628.986067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.986067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.384204 (E_RNA) where: Base-Base interactions energy: -1829.088 where: short stacking energy: -746.314 Base-Backbone interact. energy: -2.307 local terms energy: -799.989422 where: bonds (distance) C4'-P energy: -126.663 bonds (distance) P-C4' energy: -149.100 flat angles C4'-P-C4' energy: -172.511 flat angles P-C4'-P energy: -127.115 tors. eta vs tors. theta energy: -224.601 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2515.661075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.661075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.580260 (E_RNA) where: Base-Base interactions energy: -1753.253 where: short stacking energy: -726.395 Base-Backbone interact. energy: -3.687 local terms energy: -763.640663 where: bonds (distance) C4'-P energy: -137.112 bonds (distance) P-C4' energy: -147.022 flat angles C4'-P-C4' energy: -155.654 flat angles P-C4'-P energy: -112.586 tors. eta vs tors. theta energy: -211.267 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2327.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.948205 (E_RNA) where: Base-Base interactions energy: -1638.265 where: short stacking energy: -659.423 Base-Backbone interact. energy: 1.248 local terms energy: -693.931009 where: bonds (distance) C4'-P energy: -122.317 bonds (distance) P-C4' energy: -141.020 flat angles C4'-P-C4' energy: -147.271 flat angles P-C4'-P energy: -94.267 tors. eta vs tors. theta energy: -189.058 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: 419 Temperature: 1.150000 Total energy: -2294.998172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.998172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.723638 (E_RNA) where: Base-Base interactions energy: -1604.426 where: short stacking energy: -665.946 Base-Backbone interact. energy: -2.598 local terms energy: -690.699708 where: bonds (distance) C4'-P energy: -115.826 bonds (distance) P-C4' energy: -135.273 flat angles C4'-P-C4' energy: -147.235 flat angles P-C4'-P energy: -108.130 tors. eta vs tors. theta energy: -184.235 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2213.861552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.861552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.911726 (E_RNA) where: Base-Base interactions energy: -1531.956 where: short stacking energy: -639.744 Base-Backbone interact. energy: -1.718 local terms energy: -683.237338 where: bonds (distance) C4'-P energy: -109.440 bonds (distance) P-C4' energy: -135.047 flat angles C4'-P-C4' energy: -160.346 flat angles P-C4'-P energy: -96.595 tors. eta vs tors. theta energy: -181.809 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2141.387670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.387670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.541924 (E_RNA) where: Base-Base interactions energy: -1505.835 where: short stacking energy: -596.090 Base-Backbone interact. energy: -3.025 local terms energy: -641.681573 where: bonds (distance) C4'-P energy: -125.763 bonds (distance) P-C4' energy: -108.046 flat angles C4'-P-C4' energy: -151.272 flat angles P-C4'-P energy: -89.184 tors. eta vs tors. theta energy: -167.417 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2023.176678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.176678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.074271 (E_RNA) where: Base-Base interactions energy: -1382.737 where: short stacking energy: -562.859 Base-Backbone interact. energy: -1.359 local terms energy: -646.978608 where: bonds (distance) C4'-P energy: -117.843 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -147.614 flat angles P-C4'-P energy: -85.466 tors. eta vs tors. theta energy: -170.294 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1919.209179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.209179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.093221 (E_RNA) where: Base-Base interactions energy: -1355.603 where: short stacking energy: -531.627 Base-Backbone interact. energy: 16.466 local terms energy: -585.956090 where: bonds (distance) C4'-P energy: -123.173 bonds (distance) P-C4' energy: -116.506 flat angles C4'-P-C4' energy: -128.865 flat angles P-C4'-P energy: -74.662 tors. eta vs tors. theta energy: -142.751 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2732.891599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.891599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.112325 (E_RNA) where: Base-Base interactions energy: -1888.786 where: short stacking energy: -821.545 Base-Backbone interact. energy: -5.113 local terms energy: -844.213262 where: bonds (distance) C4'-P energy: -152.347 bonds (distance) P-C4' energy: -143.013 flat angles C4'-P-C4' energy: -184.212 flat angles P-C4'-P energy: -126.286 tors. eta vs tors. theta energy: -238.355 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2714.693024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.643144 (E_RNA) where: Base-Base interactions energy: -1903.071 where: short stacking energy: -780.165 Base-Backbone interact. energy: -3.762 local terms energy: -811.809419 where: bonds (distance) C4'-P energy: -141.185 bonds (distance) P-C4' energy: -134.002 flat angles C4'-P-C4' energy: -178.864 flat angles P-C4'-P energy: -120.890 tors. eta vs tors. theta energy: -236.868 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2630.504342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.504342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.723772 (E_RNA) where: Base-Base interactions energy: -1820.727 where: short stacking energy: -767.761 Base-Backbone interact. energy: -2.396 local terms energy: -808.599919 where: bonds (distance) C4'-P energy: -154.770 bonds (distance) P-C4' energy: -151.786 flat angles C4'-P-C4' energy: -172.451 flat angles P-C4'-P energy: -104.981 tors. eta vs tors. theta energy: -224.612 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2476.761402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.761402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.031788 (E_RNA) where: Base-Base interactions energy: -1719.102 where: short stacking energy: -711.833 Base-Backbone interact. energy: -1.191 local terms energy: -761.738312 where: bonds (distance) C4'-P energy: -148.481 bonds (distance) P-C4' energy: -147.684 flat angles C4'-P-C4' energy: -158.336 flat angles P-C4'-P energy: -101.307 tors. eta vs tors. theta energy: -205.930 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2390.065446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.065446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.932692 (E_RNA) where: Base-Base interactions energy: -1678.798 where: short stacking energy: -708.593 Base-Backbone interact. energy: -3.326 local terms energy: -710.808289 where: bonds (distance) C4'-P energy: -122.223 bonds (distance) P-C4' energy: -147.473 flat angles C4'-P-C4' energy: -160.046 flat angles P-C4'-P energy: -93.358 tors. eta vs tors. theta energy: -187.708 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2271.294012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.294012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.943297 (E_RNA) where: Base-Base interactions energy: -1546.332 where: short stacking energy: -659.082 Base-Backbone interact. energy: -1.587 local terms energy: -727.024090 where: bonds (distance) C4'-P energy: -131.533 bonds (distance) P-C4' energy: -141.730 flat angles C4'-P-C4' energy: -173.900 flat angles P-C4'-P energy: -101.597 tors. eta vs tors. theta energy: -178.264 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2161.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.512229 (E_RNA) where: Base-Base interactions energy: -1511.521 where: short stacking energy: -604.176 Base-Backbone interact. energy: -1.098 local terms energy: -652.893469 where: bonds (distance) C4'-P energy: -104.949 bonds (distance) P-C4' energy: -146.061 flat angles C4'-P-C4' energy: -138.299 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -167.331 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2138.387387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.387387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.381087 (E_RNA) where: Base-Base interactions energy: -1494.133 where: short stacking energy: -616.487 Base-Backbone interact. energy: -0.122 local terms energy: -647.125861 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -104.909 flat angles C4'-P-C4' energy: -129.597 flat angles P-C4'-P energy: -93.074 tors. eta vs tors. theta energy: -188.149 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2036.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.523977 (E_RNA) where: Base-Base interactions energy: -1387.989 where: short stacking energy: -563.129 Base-Backbone interact. energy: -0.610 local terms energy: -651.925384 where: bonds (distance) C4'-P energy: -119.472 bonds (distance) P-C4' energy: -130.323 flat angles C4'-P-C4' energy: -128.715 flat angles P-C4'-P energy: -97.493 tors. eta vs tors. theta energy: -175.922 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1936.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.051186 (E_RNA) where: Base-Base interactions energy: -1362.377 where: short stacking energy: -554.784 Base-Backbone interact. energy: -2.294 local terms energy: -577.380226 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -129.207 flat angles C4'-P-C4' energy: -135.814 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -146.263 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2734.478137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.478137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.914346 (E_RNA) where: Base-Base interactions energy: -1902.432 where: short stacking energy: -835.689 Base-Backbone interact. energy: -2.999 local terms energy: -833.484151 where: bonds (distance) C4'-P energy: -152.855 bonds (distance) P-C4' energy: -144.113 flat angles C4'-P-C4' energy: -181.264 flat angles P-C4'-P energy: -107.213 tors. eta vs tors. theta energy: -248.039 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2717.035016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.035016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.757848 (E_RNA) where: Base-Base interactions energy: -1877.813 where: short stacking energy: -806.829 Base-Backbone interact. energy: -4.458 local terms energy: -838.486305 where: bonds (distance) C4'-P energy: -145.253 bonds (distance) P-C4' energy: -159.527 flat angles C4'-P-C4' energy: -166.216 flat angles P-C4'-P energy: -122.765 tors. eta vs tors. theta energy: -244.725 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2662.840451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.840451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.797649 (E_RNA) where: Base-Base interactions energy: -1841.625 where: short stacking energy: -786.402 Base-Backbone interact. energy: 0.213 local terms energy: -824.385337 where: bonds (distance) C4'-P energy: -146.289 bonds (distance) P-C4' energy: -138.869 flat angles C4'-P-C4' energy: -177.065 flat angles P-C4'-P energy: -122.300 tors. eta vs tors. theta energy: -239.863 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2488.321895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.321895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.447467 (E_RNA) where: Base-Base interactions energy: -1738.140 where: short stacking energy: -719.554 Base-Backbone interact. energy: -3.097 local terms energy: -752.210126 where: bonds (distance) C4'-P energy: -134.822 bonds (distance) P-C4' energy: -143.180 flat angles C4'-P-C4' energy: -159.154 flat angles P-C4'-P energy: -102.212 tors. eta vs tors. theta energy: -212.843 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2392.076114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.076114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.986406 (E_RNA) where: Base-Base interactions energy: -1673.179 where: short stacking energy: -688.293 Base-Backbone interact. energy: -3.335 local terms energy: -724.472869 where: bonds (distance) C4'-P energy: -139.740 bonds (distance) P-C4' energy: -139.302 flat angles C4'-P-C4' energy: -155.253 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -211.085 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2259.442864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.442864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.344182 (E_RNA) where: Base-Base interactions energy: -1598.493 where: short stacking energy: -662.830 Base-Backbone interact. energy: 0.738 local terms energy: -664.588938 where: bonds (distance) C4'-P energy: -119.209 bonds (distance) P-C4' energy: -146.683 flat angles C4'-P-C4' energy: -136.083 flat angles P-C4'-P energy: -74.564 tors. eta vs tors. theta energy: -188.051 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2172.476042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.476042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.538528 (E_RNA) where: Base-Base interactions energy: -1507.942 where: short stacking energy: -596.503 Base-Backbone interact. energy: 0.813 local terms energy: -668.410052 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -143.280 flat angles C4'-P-C4' energy: -132.516 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -172.469 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2127.350762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.350762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.466587 (E_RNA) where: Base-Base interactions energy: -1496.479 where: short stacking energy: -642.691 Base-Backbone interact. energy: -2.080 local terms energy: -633.907231 where: bonds (distance) C4'-P energy: -106.781 bonds (distance) P-C4' energy: -124.191 flat angles C4'-P-C4' energy: -141.760 flat angles P-C4'-P energy: -80.876 tors. eta vs tors. theta energy: -180.299 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2077.282506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.282506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.990767 (E_RNA) where: Base-Base interactions energy: -1459.262 where: short stacking energy: -595.250 Base-Backbone interact. energy: -6.069 local terms energy: -616.659078 where: bonds (distance) C4'-P energy: -101.851 bonds (distance) P-C4' energy: -111.734 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -86.701 tors. eta vs tors. theta energy: -174.114 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1932.518350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.518350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.932509 (E_RNA) where: Base-Base interactions energy: -1346.454 where: short stacking energy: -530.114 Base-Backbone interact. energy: -3.775 local terms energy: -591.702542 where: bonds (distance) C4'-P energy: -106.188 bonds (distance) P-C4' energy: -128.694 flat angles C4'-P-C4' energy: -141.914 flat angles P-C4'-P energy: -78.188 tors. eta vs tors. theta energy: -136.718 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2756.330854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.330854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.749509 (E_RNA) where: Base-Base interactions energy: -1913.763 where: short stacking energy: -814.375 Base-Backbone interact. energy: -1.376 local terms energy: -846.610320 where: bonds (distance) C4'-P energy: -147.179 bonds (distance) P-C4' energy: -160.497 flat angles C4'-P-C4' energy: -175.245 flat angles P-C4'-P energy: -119.188 tors. eta vs tors. theta energy: -244.502 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2702.126918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.126918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.132462 (E_RNA) where: Base-Base interactions energy: -1874.972 where: short stacking energy: -800.018 Base-Backbone interact. energy: -3.247 local terms energy: -825.913916 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -153.713 flat angles C4'-P-C4' energy: -163.501 flat angles P-C4'-P energy: -125.000 tors. eta vs tors. theta energy: -245.572 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2661.396035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.396035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.960657 (E_RNA) where: Base-Base interactions energy: -1834.023 where: short stacking energy: -765.699 Base-Backbone interact. energy: -3.724 local terms energy: -826.213503 where: bonds (distance) C4'-P energy: -146.278 bonds (distance) P-C4' energy: -151.874 flat angles C4'-P-C4' energy: -177.074 flat angles P-C4'-P energy: -117.576 tors. eta vs tors. theta energy: -233.410 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2467.234872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.234872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.213042 (E_RNA) where: Base-Base interactions energy: -1691.381 where: short stacking energy: -718.095 Base-Backbone interact. energy: -4.685 local terms energy: -775.147677 where: bonds (distance) C4'-P energy: -154.158 bonds (distance) P-C4' energy: -144.419 flat angles C4'-P-C4' energy: -158.199 flat angles P-C4'-P energy: -100.287 tors. eta vs tors. theta energy: -218.085 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2410.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.416357 (E_RNA) where: Base-Base interactions energy: -1672.833 where: short stacking energy: -677.968 Base-Backbone interact. energy: -1.921 local terms energy: -737.661909 where: bonds (distance) C4'-P energy: -133.791 bonds (distance) P-C4' energy: -140.613 flat angles C4'-P-C4' energy: -164.825 flat angles P-C4'-P energy: -90.130 tors. eta vs tors. theta energy: -208.302 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2294.673181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.673181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.003613 (E_RNA) where: Base-Base interactions energy: -1595.480 where: short stacking energy: -666.262 Base-Backbone interact. energy: -3.058 local terms energy: -699.465221 where: bonds (distance) C4'-P energy: -135.707 bonds (distance) P-C4' energy: -115.523 flat angles C4'-P-C4' energy: -158.275 flat angles P-C4'-P energy: -92.867 tors. eta vs tors. theta energy: -197.094 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2201.705670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.705670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.071310 (E_RNA) where: Base-Base interactions energy: -1514.935 where: short stacking energy: -610.553 Base-Backbone interact. energy: -0.957 local terms energy: -688.179100 where: bonds (distance) C4'-P energy: -132.707 bonds (distance) P-C4' energy: -140.157 flat angles C4'-P-C4' energy: -142.060 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -175.752 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2145.075213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.075213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.129513 (E_RNA) where: Base-Base interactions energy: -1515.517 where: short stacking energy: -612.546 Base-Backbone interact. energy: -1.132 local terms energy: -632.480084 where: bonds (distance) C4'-P energy: -108.644 bonds (distance) P-C4' energy: -107.909 flat angles C4'-P-C4' energy: -144.698 flat angles P-C4'-P energy: -99.479 tors. eta vs tors. theta energy: -171.750 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2069.727578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.353961 (E_RNA) where: Base-Base interactions energy: -1435.161 where: short stacking energy: -557.336 Base-Backbone interact. energy: -3.192 local terms energy: -636.000839 where: bonds (distance) C4'-P energy: -136.065 bonds (distance) P-C4' energy: -128.672 flat angles C4'-P-C4' energy: -136.170 flat angles P-C4'-P energy: -85.404 tors. eta vs tors. theta energy: -149.689 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1951.631584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.631584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.123282 (E_RNA) where: Base-Base interactions energy: -1388.716 where: short stacking energy: -561.690 Base-Backbone interact. energy: -4.107 local terms energy: -562.300293 where: bonds (distance) C4'-P energy: -102.986 bonds (distance) P-C4' energy: -121.151 flat angles C4'-P-C4' energy: -132.300 flat angles P-C4'-P energy: -60.547 tors. eta vs tors. theta energy: -145.316 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2740.799815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.799815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.747795 (E_RNA) where: Base-Base interactions energy: -1891.423 where: short stacking energy: -788.457 Base-Backbone interact. energy: -0.904 local terms energy: -855.421248 where: bonds (distance) C4'-P energy: -151.407 bonds (distance) P-C4' energy: -154.867 flat angles C4'-P-C4' energy: -187.602 flat angles P-C4'-P energy: -114.367 tors. eta vs tors. theta energy: -247.179 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2709.688456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.688456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.666870 (E_RNA) where: Base-Base interactions energy: -1891.500 where: short stacking energy: -812.965 Base-Backbone interact. energy: -5.816 local terms energy: -815.350863 where: bonds (distance) C4'-P energy: -141.825 bonds (distance) P-C4' energy: -154.077 flat angles C4'-P-C4' energy: -175.510 flat angles P-C4'-P energy: -101.758 tors. eta vs tors. theta energy: -242.180 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2663.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.927230 (E_RNA) where: Base-Base interactions energy: -1852.955 where: short stacking energy: -795.220 Base-Backbone interact. energy: -3.023 local terms energy: -810.949681 where: bonds (distance) C4'-P energy: -130.501 bonds (distance) P-C4' energy: -153.493 flat angles C4'-P-C4' energy: -169.518 flat angles P-C4'-P energy: -110.851 tors. eta vs tors. theta energy: -246.587 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2469.039513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.039513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.837644 (E_RNA) where: Base-Base interactions energy: -1723.183 where: short stacking energy: -729.679 Base-Backbone interact. energy: -3.937 local terms energy: -745.718311 where: bonds (distance) C4'-P energy: -135.964 bonds (distance) P-C4' energy: -130.340 flat angles C4'-P-C4' energy: -158.184 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -223.000 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2439.813186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.813186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.675070 (E_RNA) where: Base-Base interactions energy: -1708.363 where: short stacking energy: -720.996 Base-Backbone interact. energy: 3.336 local terms energy: -739.648190 where: bonds (distance) C4'-P energy: -135.439 bonds (distance) P-C4' energy: -131.492 flat angles C4'-P-C4' energy: -165.616 flat angles P-C4'-P energy: -93.409 tors. eta vs tors. theta energy: -213.692 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2309.983199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.983199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.822569 (E_RNA) where: Base-Base interactions energy: -1617.521 where: short stacking energy: -662.573 Base-Backbone interact. energy: -4.387 local terms energy: -695.914506 where: bonds (distance) C4'-P energy: -112.377 bonds (distance) P-C4' energy: -137.317 flat angles C4'-P-C4' energy: -161.314 flat angles P-C4'-P energy: -96.475 tors. eta vs tors. theta energy: -188.432 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2182.192372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.192372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.655322 (E_RNA) where: Base-Base interactions energy: -1497.654 where: short stacking energy: -627.326 Base-Backbone interact. energy: 1.594 local terms energy: -696.596110 where: bonds (distance) C4'-P energy: -117.955 bonds (distance) P-C4' energy: -129.128 flat angles C4'-P-C4' energy: -169.924 flat angles P-C4'-P energy: -96.677 tors. eta vs tors. theta energy: -182.912 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2141.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.420209 (E_RNA) where: Base-Base interactions energy: -1481.659 where: short stacking energy: -609.992 Base-Backbone interact. energy: 3.032 local terms energy: -666.793428 where: bonds (distance) C4'-P energy: -118.866 bonds (distance) P-C4' energy: -133.948 flat angles C4'-P-C4' energy: -143.792 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -179.673 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1998.393201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.393201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.974004 (E_RNA) where: Base-Base interactions energy: -1420.147 where: short stacking energy: -561.737 Base-Backbone interact. energy: 1.707 local terms energy: -592.534238 where: bonds (distance) C4'-P energy: -114.791 bonds (distance) P-C4' energy: -107.870 flat angles C4'-P-C4' energy: -144.298 flat angles P-C4'-P energy: -71.653 tors. eta vs tors. theta energy: -153.921 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1938.028088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.028088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.174083 (E_RNA) where: Base-Base interactions energy: -1357.705 where: short stacking energy: -545.890 Base-Backbone interact. energy: 1.444 local terms energy: -585.912416 where: bonds (distance) C4'-P energy: -123.077 bonds (distance) P-C4' energy: -107.502 flat angles C4'-P-C4' energy: -145.499 flat angles P-C4'-P energy: -77.179 tors. eta vs tors. theta energy: -132.655 Dist. restrs. and SS energy: 4.146 (S_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: 424 Temperature: 0.900000 Total energy: -2734.820931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.820931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.885752 (E_RNA) where: Base-Base interactions energy: -1890.002 where: short stacking energy: -815.819 Base-Backbone interact. energy: -1.647 local terms energy: -846.236351 where: bonds (distance) C4'-P energy: -136.401 bonds (distance) P-C4' energy: -149.421 flat angles C4'-P-C4' energy: -181.998 flat angles P-C4'-P energy: -127.658 tors. eta vs tors. theta energy: -250.759 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2701.324460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.324460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.338810 (E_RNA) where: Base-Base interactions energy: -1888.537 where: short stacking energy: -787.969 Base-Backbone interact. energy: -0.922 local terms energy: -814.879489 where: bonds (distance) C4'-P energy: -152.420 bonds (distance) P-C4' energy: -156.348 flat angles C4'-P-C4' energy: -163.696 flat angles P-C4'-P energy: -116.679 tors. eta vs tors. theta energy: -225.737 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2676.864670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.864670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.890648 (E_RNA) where: Base-Base interactions energy: -1912.677 where: short stacking energy: -792.726 Base-Backbone interact. energy: -2.575 local terms energy: -763.639578 where: bonds (distance) C4'-P energy: -136.398 bonds (distance) P-C4' energy: -126.232 flat angles C4'-P-C4' energy: -164.905 flat angles P-C4'-P energy: -102.502 tors. eta vs tors. theta energy: -233.602 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2494.539505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.539505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.308250 (E_RNA) where: Base-Base interactions energy: -1762.344 where: short stacking energy: -744.763 Base-Backbone interact. energy: -4.312 local terms energy: -732.652492 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -135.723 flat angles C4'-P-C4' energy: -161.621 flat angles P-C4'-P energy: -94.877 tors. eta vs tors. theta energy: -216.897 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2413.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.122548 (E_RNA) where: Base-Base interactions energy: -1659.099 where: short stacking energy: -694.176 Base-Backbone interact. energy: -4.428 local terms energy: -752.596339 where: bonds (distance) C4'-P energy: -141.444 bonds (distance) P-C4' energy: -132.955 flat angles C4'-P-C4' energy: -160.329 flat angles P-C4'-P energy: -96.951 tors. eta vs tors. theta energy: -220.917 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2280.590072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.590072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.338528 (E_RNA) where: Base-Base interactions energy: -1634.220 where: short stacking energy: -671.364 Base-Backbone interact. energy: -3.176 local terms energy: -647.942213 where: bonds (distance) C4'-P energy: -122.205 bonds (distance) P-C4' energy: -116.890 flat angles C4'-P-C4' energy: -147.784 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -198.870 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2164.470767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.470767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.288938 (E_RNA) where: Base-Base interactions energy: -1506.988 where: short stacking energy: -611.359 Base-Backbone interact. energy: -1.678 local terms energy: -658.623684 where: bonds (distance) C4'-P energy: -124.849 bonds (distance) P-C4' energy: -124.597 flat angles C4'-P-C4' energy: -140.219 flat angles P-C4'-P energy: -94.676 tors. eta vs tors. theta energy: -174.283 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2150.610664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.610664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.756921 (E_RNA) where: Base-Base interactions energy: -1507.285 where: short stacking energy: -609.396 Base-Backbone interact. energy: -2.149 local terms energy: -645.322962 where: bonds (distance) C4'-P energy: -123.636 bonds (distance) P-C4' energy: -118.639 flat angles C4'-P-C4' energy: -143.009 flat angles P-C4'-P energy: -79.703 tors. eta vs tors. theta energy: -180.336 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2049.170539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.170539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.723725 (E_RNA) where: Base-Base interactions energy: -1431.633 where: short stacking energy: -585.171 Base-Backbone interact. energy: 0.344 local terms energy: -621.433845 where: bonds (distance) C4'-P energy: -123.342 bonds (distance) P-C4' energy: -130.978 flat angles C4'-P-C4' energy: -132.947 flat angles P-C4'-P energy: -80.924 tors. eta vs tors. theta energy: -153.243 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1937.897332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.897332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.828160 (E_RNA) where: Base-Base interactions energy: -1343.022 where: short stacking energy: -503.557 Base-Backbone interact. energy: -4.195 local terms energy: -597.611506 where: bonds (distance) C4'-P energy: -116.109 bonds (distance) P-C4' energy: -112.766 flat angles C4'-P-C4' energy: -131.599 flat angles P-C4'-P energy: -85.863 tors. eta vs tors. theta energy: -151.274 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2752.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.331936 (E_RNA) where: Base-Base interactions energy: -1900.162 where: short stacking energy: -826.709 Base-Backbone interact. energy: -3.464 local terms energy: -851.705534 where: bonds (distance) C4'-P energy: -150.556 bonds (distance) P-C4' energy: -158.025 flat angles C4'-P-C4' energy: -173.229 flat angles P-C4'-P energy: -125.543 tors. eta vs tors. theta energy: -244.351 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2694.312428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.312428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.166949 (E_RNA) where: Base-Base interactions energy: -1875.817 where: short stacking energy: -767.297 Base-Backbone interact. energy: -4.259 local terms energy: -816.090943 where: bonds (distance) C4'-P energy: -146.063 bonds (distance) P-C4' energy: -145.735 flat angles C4'-P-C4' energy: -163.988 flat angles P-C4'-P energy: -120.649 tors. eta vs tors. theta energy: -239.655 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2640.476840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.476840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.940714 (E_RNA) where: Base-Base interactions energy: -1847.719 where: short stacking energy: -749.868 Base-Backbone interact. energy: -1.139 local terms energy: -793.083514 where: bonds (distance) C4'-P energy: -137.766 bonds (distance) P-C4' energy: -139.990 flat angles C4'-P-C4' energy: -171.205 flat angles P-C4'-P energy: -114.523 tors. eta vs tors. theta energy: -229.600 Dist. restrs. and SS energy: 1.464 (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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2482.396706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.396706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.389765 (E_RNA) where: Base-Base interactions energy: -1742.180 where: short stacking energy: -734.653 Base-Backbone interact. energy: -0.682 local terms energy: -742.527408 where: bonds (distance) C4'-P energy: -145.735 bonds (distance) P-C4' energy: -138.442 flat angles C4'-P-C4' energy: -158.277 flat angles P-C4'-P energy: -96.624 tors. eta vs tors. theta energy: -203.448 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2426.759480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.759480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.276461 (E_RNA) where: Base-Base interactions energy: -1672.968 where: short stacking energy: -711.752 Base-Backbone interact. energy: -3.648 local terms energy: -753.660594 where: bonds (distance) C4'-P energy: -125.528 bonds (distance) P-C4' energy: -125.030 flat angles C4'-P-C4' energy: -174.010 flat angles P-C4'-P energy: -110.676 tors. eta vs tors. theta energy: -218.417 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2320.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.462676 (E_RNA) where: Base-Base interactions energy: -1615.848 where: short stacking energy: -688.982 Base-Backbone interact. energy: -4.123 local terms energy: -704.491700 where: bonds (distance) C4'-P energy: -116.443 bonds (distance) P-C4' energy: -128.740 flat angles C4'-P-C4' energy: -149.913 flat angles P-C4'-P energy: -112.086 tors. eta vs tors. theta energy: -197.309 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2213.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.277832 (E_RNA) where: Base-Base interactions energy: -1554.061 where: short stacking energy: -638.732 Base-Backbone interact. energy: -3.555 local terms energy: -659.662390 where: bonds (distance) C4'-P energy: -139.737 bonds (distance) P-C4' energy: -118.282 flat angles C4'-P-C4' energy: -150.558 flat angles P-C4'-P energy: -79.285 tors. eta vs tors. theta energy: -171.800 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2198.120093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.120093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.154199 (E_RNA) where: Base-Base interactions energy: -1541.931 where: short stacking energy: -634.568 Base-Backbone interact. energy: 10.798 local terms energy: -671.020668 where: bonds (distance) C4'-P energy: -124.615 bonds (distance) P-C4' energy: -126.102 flat angles C4'-P-C4' energy: -153.717 flat angles P-C4'-P energy: -85.528 tors. eta vs tors. theta energy: -181.058 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2074.394600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.394600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.779379 (E_RNA) where: Base-Base interactions energy: -1486.011 where: short stacking energy: -590.296 Base-Backbone interact. energy: 5.721 local terms energy: -597.490122 where: bonds (distance) C4'-P energy: -111.211 bonds (distance) P-C4' energy: -105.741 flat angles C4'-P-C4' energy: -140.262 flat angles P-C4'-P energy: -74.097 tors. eta vs tors. theta energy: -166.179 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1968.535440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.535440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.397802 (E_RNA) where: Base-Base interactions energy: -1389.399 where: short stacking energy: -557.336 Base-Backbone interact. energy: -2.979 local terms energy: -585.020115 where: bonds (distance) C4'-P energy: -92.313 bonds (distance) P-C4' energy: -130.460 flat angles C4'-P-C4' energy: -132.004 flat angles P-C4'-P energy: -82.446 tors. eta vs tors. theta energy: -147.797 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2768.529423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.529423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.342229 (E_RNA) where: Base-Base interactions energy: -1932.387 where: short stacking energy: -814.626 Base-Backbone interact. energy: 1.219 local terms energy: -840.173448 where: bonds (distance) C4'-P energy: -159.843 bonds (distance) P-C4' energy: -142.133 flat angles C4'-P-C4' energy: -176.102 flat angles P-C4'-P energy: -113.966 tors. eta vs tors. theta energy: -248.130 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2709.341023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.341023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.981761 (E_RNA) where: Base-Base interactions energy: -1876.355 where: short stacking energy: -805.243 Base-Backbone interact. energy: 0.700 local terms energy: -838.326578 where: bonds (distance) C4'-P energy: -141.638 bonds (distance) P-C4' energy: -148.125 flat angles C4'-P-C4' energy: -181.437 flat angles P-C4'-P energy: -126.875 tors. eta vs tors. theta energy: -240.252 Dist. restrs. and SS energy: 4.641 (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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2636.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.824221 (E_RNA) where: Base-Base interactions energy: -1829.934 where: short stacking energy: -764.187 Base-Backbone interact. energy: -3.307 local terms energy: -805.582735 where: bonds (distance) C4'-P energy: -138.256 bonds (distance) P-C4' energy: -150.134 flat angles C4'-P-C4' energy: -172.443 flat angles P-C4'-P energy: -101.686 tors. eta vs tors. theta energy: -243.064 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: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2476.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.683594 (E_RNA) where: Base-Base interactions energy: -1710.427 where: short stacking energy: -720.142 Base-Backbone interact. energy: -2.758 local terms energy: -768.498671 where: bonds (distance) C4'-P energy: -142.897 bonds (distance) P-C4' energy: -138.870 flat angles C4'-P-C4' energy: -162.507 flat angles P-C4'-P energy: -109.618 tors. eta vs tors. theta energy: -214.607 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2426.324753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.324753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.637358 (E_RNA) where: Base-Base interactions energy: -1674.724 where: short stacking energy: -706.361 Base-Backbone interact. energy: -3.517 local terms energy: -751.397217 where: bonds (distance) C4'-P energy: -131.131 bonds (distance) P-C4' energy: -142.427 flat angles C4'-P-C4' energy: -154.441 flat angles P-C4'-P energy: -109.339 tors. eta vs tors. theta energy: -214.058 Dist. restrs. and SS energy: 3.313 (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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2338.931508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.931508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.026873 (E_RNA) where: Base-Base interactions energy: -1598.635 where: short stacking energy: -661.019 Base-Backbone interact. energy: -1.149 local terms energy: -746.242506 where: bonds (distance) C4'-P energy: -145.604 bonds (distance) P-C4' energy: -142.819 flat angles C4'-P-C4' energy: -152.924 flat angles P-C4'-P energy: -103.282 tors. eta vs tors. theta energy: -201.613 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2259.752117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.752117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.414713 (E_RNA) where: Base-Base interactions energy: -1576.765 where: short stacking energy: -678.173 Base-Backbone interact. energy: -2.969 local terms energy: -685.681612 where: bonds (distance) C4'-P energy: -118.496 bonds (distance) P-C4' energy: -122.825 flat angles C4'-P-C4' energy: -147.347 flat angles P-C4'-P energy: -85.704 tors. eta vs tors. theta energy: -211.309 Dist. restrs. and SS energy: 5.663 (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: 426 Temperature: 1.250000 Total energy: -2129.512216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.512216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.999780 (E_RNA) where: Base-Base interactions energy: -1512.854 where: short stacking energy: -618.239 Base-Backbone interact. energy: 4.333 local terms energy: -625.479224 where: bonds (distance) C4'-P energy: -108.541 bonds (distance) P-C4' energy: -131.041 flat angles C4'-P-C4' energy: -142.648 flat angles P-C4'-P energy: -87.057 tors. eta vs tors. theta energy: -156.191 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -2005.702138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.702138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.623272 (E_RNA) where: Base-Base interactions energy: -1385.151 where: short stacking energy: -550.657 Base-Backbone interact. energy: -1.977 local terms energy: -631.495668 where: bonds (distance) C4'-P energy: -139.066 bonds (distance) P-C4' energy: -108.651 flat angles C4'-P-C4' energy: -145.632 flat angles P-C4'-P energy: -74.924 tors. eta vs tors. theta energy: -163.223 Dist. restrs. and SS energy: 12.921 (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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -2019.854286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.854286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.704943 (E_RNA) where: Base-Base interactions energy: -1431.764 where: short stacking energy: -576.597 Base-Backbone interact. energy: 7.053 local terms energy: -601.993662 where: bonds (distance) C4'-P energy: -123.566 bonds (distance) P-C4' energy: -116.737 flat angles C4'-P-C4' energy: -120.554 flat angles P-C4'-P energy: -82.649 tors. eta vs tors. theta energy: -158.488 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2791.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.772889 (E_RNA) where: Base-Base interactions energy: -1937.201 where: short stacking energy: -802.270 Base-Backbone interact. energy: -3.896 local terms energy: -853.676407 where: bonds (distance) C4'-P energy: -160.346 bonds (distance) P-C4' energy: -151.695 flat angles C4'-P-C4' energy: -182.882 flat angles P-C4'-P energy: -116.425 tors. eta vs tors. theta energy: -242.329 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2705.160270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.160270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.964376 (E_RNA) where: Base-Base interactions energy: -1875.152 where: short stacking energy: -787.780 Base-Backbone interact. energy: -3.759 local terms energy: -829.053055 where: bonds (distance) C4'-P energy: -158.406 bonds (distance) P-C4' energy: -147.591 flat angles C4'-P-C4' energy: -165.454 flat angles P-C4'-P energy: -115.339 tors. eta vs tors. theta energy: -242.261 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2691.428717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.428717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.284546 (E_RNA) where: Base-Base interactions energy: -1870.510 where: short stacking energy: -781.313 Base-Backbone interact. energy: -2.802 local terms energy: -819.972326 where: bonds (distance) C4'-P energy: -144.570 bonds (distance) P-C4' energy: -129.458 flat angles C4'-P-C4' energy: -175.070 flat angles P-C4'-P energy: -131.095 tors. eta vs tors. theta energy: -239.780 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2489.200364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.200364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.358394 (E_RNA) where: Base-Base interactions energy: -1732.554 where: short stacking energy: -714.496 Base-Backbone interact. energy: -4.667 local terms energy: -754.136622 where: bonds (distance) C4'-P energy: -131.512 bonds (distance) P-C4' energy: -131.996 flat angles C4'-P-C4' energy: -165.126 flat angles P-C4'-P energy: -113.329 tors. eta vs tors. theta energy: -212.174 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2379.208334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.208334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.040328 (E_RNA) where: Base-Base interactions energy: -1661.542 where: short stacking energy: -709.616 Base-Backbone interact. energy: -2.173 local terms energy: -721.325273 where: bonds (distance) C4'-P energy: -121.146 bonds (distance) P-C4' energy: -130.624 flat angles C4'-P-C4' energy: -168.971 flat angles P-C4'-P energy: -96.376 tors. eta vs tors. theta energy: -204.209 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2399.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.244286 (E_RNA) where: Base-Base interactions energy: -1652.277 where: short stacking energy: -693.987 Base-Backbone interact. energy: -4.286 local terms energy: -745.681002 where: bonds (distance) C4'-P energy: -151.054 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -166.271 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -191.748 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2272.913008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.913008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.817900 (E_RNA) where: Base-Base interactions energy: -1565.015 where: short stacking energy: -661.604 Base-Backbone interact. energy: 2.944 local terms energy: -713.747005 where: bonds (distance) C4'-P energy: -132.755 bonds (distance) P-C4' energy: -123.111 flat angles C4'-P-C4' energy: -151.961 flat angles P-C4'-P energy: -95.758 tors. eta vs tors. theta energy: -210.163 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2102.696311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.696311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.780222 (E_RNA) where: Base-Base interactions energy: -1448.904 where: short stacking energy: -581.123 Base-Backbone interact. energy: 0.695 local terms energy: -658.571489 where: bonds (distance) C4'-P energy: -121.354 bonds (distance) P-C4' energy: -128.099 flat angles C4'-P-C4' energy: -150.288 flat angles P-C4'-P energy: -90.264 tors. eta vs tors. theta energy: -168.567 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2051.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.260794 (E_RNA) where: Base-Base interactions energy: -1449.940 where: short stacking energy: -580.135 Base-Backbone interact. energy: 0.117 local terms energy: -610.437886 where: bonds (distance) C4'-P energy: -133.152 bonds (distance) P-C4' energy: -107.646 flat angles C4'-P-C4' energy: -143.247 flat angles P-C4'-P energy: -62.749 tors. eta vs tors. theta energy: -163.644 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2032.983656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.983656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.069805 (E_RNA) where: Base-Base interactions energy: -1466.829 where: short stacking energy: -583.312 Base-Backbone interact. energy: 1.353 local terms energy: -573.593963 where: bonds (distance) C4'-P energy: -91.200 bonds (distance) P-C4' energy: -102.053 flat angles C4'-P-C4' energy: -131.340 flat angles P-C4'-P energy: -83.878 tors. eta vs tors. theta energy: -165.122 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2782.404788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.404788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.975981 (E_RNA) where: Base-Base interactions energy: -1943.477 where: short stacking energy: -819.587 Base-Backbone interact. energy: -5.144 local terms energy: -835.354799 where: bonds (distance) C4'-P energy: -163.479 bonds (distance) P-C4' energy: -159.624 flat angles C4'-P-C4' energy: -172.638 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -244.323 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2684.877914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.877914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.330745 (E_RNA) where: Base-Base interactions energy: -1882.301 where: short stacking energy: -778.399 Base-Backbone interact. energy: -1.323 local terms energy: -803.706682 where: bonds (distance) C4'-P energy: -149.973 bonds (distance) P-C4' energy: -146.537 flat angles C4'-P-C4' energy: -163.307 flat angles P-C4'-P energy: -119.226 tors. eta vs tors. theta energy: -224.663 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2639.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.294529 (E_RNA) where: Base-Base interactions energy: -1841.972 where: short stacking energy: -772.563 Base-Backbone interact. energy: -4.922 local terms energy: -797.400016 where: bonds (distance) C4'-P energy: -145.499 bonds (distance) P-C4' energy: -149.320 flat angles C4'-P-C4' energy: -166.941 flat angles P-C4'-P energy: -104.495 tors. eta vs tors. theta energy: -231.145 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2505.206987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.206987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.715338 (E_RNA) where: Base-Base interactions energy: -1735.816 where: short stacking energy: -730.947 Base-Backbone interact. energy: -1.953 local terms energy: -769.946359 where: bonds (distance) C4'-P energy: -139.968 bonds (distance) P-C4' energy: -139.372 flat angles C4'-P-C4' energy: -167.739 flat angles P-C4'-P energy: -105.813 tors. eta vs tors. theta energy: -217.054 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2412.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.118925 (E_RNA) where: Base-Base interactions energy: -1700.183 where: short stacking energy: -723.187 Base-Backbone interact. energy: 4.459 local terms energy: -720.394941 where: bonds (distance) C4'-P energy: -148.801 bonds (distance) P-C4' energy: -137.924 flat angles C4'-P-C4' energy: -139.799 flat angles P-C4'-P energy: -86.995 tors. eta vs tors. theta energy: -206.876 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2317.892624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.892624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.450268 (E_RNA) where: Base-Base interactions energy: -1626.939 where: short stacking energy: -667.338 Base-Backbone interact. energy: -3.258 local terms energy: -694.253298 where: bonds (distance) C4'-P energy: -133.153 bonds (distance) P-C4' energy: -120.635 flat angles C4'-P-C4' energy: -147.129 flat angles P-C4'-P energy: -99.613 tors. eta vs tors. theta energy: -193.722 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2276.613573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.613573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.350727 (E_RNA) where: Base-Base interactions energy: -1563.836 where: short stacking energy: -666.037 Base-Backbone interact. energy: 3.233 local terms energy: -718.748167 where: bonds (distance) C4'-P energy: -134.620 bonds (distance) P-C4' energy: -145.466 flat angles C4'-P-C4' energy: -159.809 flat angles P-C4'-P energy: -89.960 tors. eta vs tors. theta energy: -188.893 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2142.963436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.963436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.602313 (E_RNA) where: Base-Base interactions energy: -1526.813 where: short stacking energy: -608.694 Base-Backbone interact. energy: -0.601 local terms energy: -618.188540 where: bonds (distance) C4'-P energy: -125.737 bonds (distance) P-C4' energy: -118.405 flat angles C4'-P-C4' energy: -132.373 flat angles P-C4'-P energy: -76.590 tors. eta vs tors. theta energy: -165.084 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2063.742811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.742811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.695640 (E_RNA) where: Base-Base interactions energy: -1425.479 where: short stacking energy: -561.379 Base-Backbone interact. energy: -1.487 local terms energy: -643.729231 where: bonds (distance) C4'-P energy: -130.487 bonds (distance) P-C4' energy: -122.081 flat angles C4'-P-C4' energy: -132.479 flat angles P-C4'-P energy: -89.028 tors. eta vs tors. theta energy: -169.654 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1964.717072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.717072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.748038 (E_RNA) where: Base-Base interactions energy: -1384.588 where: short stacking energy: -539.862 Base-Backbone interact. energy: 11.237 local terms energy: -601.397820 where: bonds (distance) C4'-P energy: -101.519 bonds (distance) P-C4' energy: -135.770 flat angles C4'-P-C4' energy: -140.908 flat angles P-C4'-P energy: -85.126 tors. eta vs tors. theta energy: -138.075 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2771.557020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.557020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.597606 (E_RNA) where: Base-Base interactions energy: -1932.652 where: short stacking energy: -807.902 Base-Backbone interact. energy: -3.382 local terms energy: -836.563414 where: bonds (distance) C4'-P energy: -150.225 bonds (distance) P-C4' energy: -157.692 flat angles C4'-P-C4' energy: -184.421 flat angles P-C4'-P energy: -105.042 tors. eta vs tors. theta energy: -239.183 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2664.357653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.357653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.450588 (E_RNA) where: Base-Base interactions energy: -1846.274 where: short stacking energy: -770.773 Base-Backbone interact. energy: -0.047 local terms energy: -820.129058 where: bonds (distance) C4'-P energy: -135.079 bonds (distance) P-C4' energy: -165.685 flat angles C4'-P-C4' energy: -164.559 flat angles P-C4'-P energy: -114.793 tors. eta vs tors. theta energy: -240.014 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2626.768425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.768425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.293935 (E_RNA) where: Base-Base interactions energy: -1842.366 where: short stacking energy: -767.241 Base-Backbone interact. energy: 1.819 local terms energy: -789.747382 where: bonds (distance) C4'-P energy: -124.639 bonds (distance) P-C4' energy: -144.107 flat angles C4'-P-C4' energy: -172.754 flat angles P-C4'-P energy: -114.444 tors. eta vs tors. theta energy: -233.803 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: 429 Temperature: 1.050000 Total energy: -2517.569535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.569535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.380396 (E_RNA) where: Base-Base interactions energy: -1725.808 where: short stacking energy: -713.340 Base-Backbone interact. energy: -6.360 local terms energy: -787.211933 where: bonds (distance) C4'-P energy: -139.265 bonds (distance) P-C4' energy: -160.432 flat angles C4'-P-C4' energy: -165.562 flat angles P-C4'-P energy: -109.846 tors. eta vs tors. theta energy: -212.107 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2401.522963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.522963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.479452 (E_RNA) where: Base-Base interactions energy: -1666.127 where: short stacking energy: -700.072 Base-Backbone interact. energy: -5.852 local terms energy: -732.499587 where: bonds (distance) C4'-P energy: -115.184 bonds (distance) P-C4' energy: -140.501 flat angles C4'-P-C4' energy: -161.534 flat angles P-C4'-P energy: -98.954 tors. eta vs tors. theta energy: -216.327 Dist. restrs. and SS energy: 2.956 (S_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: 429 Temperature: 1.150000 Total energy: -2355.881792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.881792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.379314 (E_RNA) where: Base-Base interactions energy: -1619.740 where: short stacking energy: -689.624 Base-Backbone interact. energy: -1.528 local terms energy: -740.111109 where: bonds (distance) C4'-P energy: -121.313 bonds (distance) P-C4' energy: -151.078 flat angles C4'-P-C4' energy: -154.185 flat angles P-C4'-P energy: -114.677 tors. eta vs tors. theta energy: -198.858 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2255.883814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.730492 (E_RNA) where: Base-Base interactions energy: -1577.202 where: short stacking energy: -673.304 Base-Backbone interact. energy: -2.014 local terms energy: -679.514807 where: bonds (distance) C4'-P energy: -129.723 bonds (distance) P-C4' energy: -114.698 flat angles C4'-P-C4' energy: -149.851 flat angles P-C4'-P energy: -96.805 tors. eta vs tors. theta energy: -188.438 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2098.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.775554 (E_RNA) where: Base-Base interactions energy: -1451.983 where: short stacking energy: -627.613 Base-Backbone interact. energy: -2.707 local terms energy: -648.086231 where: bonds (distance) C4'-P energy: -110.828 bonds (distance) P-C4' energy: -136.172 flat angles C4'-P-C4' energy: -133.534 flat angles P-C4'-P energy: -96.732 tors. eta vs tors. theta energy: -170.820 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2048.126555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.126555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.847317 (E_RNA) where: Base-Base interactions energy: -1439.555 where: short stacking energy: -589.011 Base-Backbone interact. energy: 2.804 local terms energy: -617.096200 where: bonds (distance) C4'-P energy: -132.730 bonds (distance) P-C4' energy: -110.637 flat angles C4'-P-C4' energy: -130.096 flat angles P-C4'-P energy: -78.837 tors. eta vs tors. theta energy: -164.795 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1950.794906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.794906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.829907 (E_RNA) where: Base-Base interactions energy: -1352.276 where: short stacking energy: -543.428 Base-Backbone interact. energy: -2.894 local terms energy: -600.659219 where: bonds (distance) C4'-P energy: -121.783 bonds (distance) P-C4' energy: -128.843 flat angles C4'-P-C4' energy: -137.606 flat angles P-C4'-P energy: -73.889 tors. eta vs tors. theta energy: -138.538 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2718.097111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.097111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.185013 (E_RNA) where: Base-Base interactions energy: -1884.256 where: short stacking energy: -774.656 Base-Backbone interact. energy: -0.120 local terms energy: -834.808713 where: bonds (distance) C4'-P energy: -141.352 bonds (distance) P-C4' energy: -161.731 flat angles C4'-P-C4' energy: -190.507 flat angles P-C4'-P energy: -110.778 tors. eta vs tors. theta energy: -230.441 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2735.465876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.465876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.632609 (E_RNA) where: Base-Base interactions energy: -1911.725 where: short stacking energy: -803.095 Base-Backbone interact. energy: -4.778 local terms energy: -821.129106 where: bonds (distance) C4'-P energy: -138.684 bonds (distance) P-C4' energy: -151.709 flat angles C4'-P-C4' energy: -181.559 flat angles P-C4'-P energy: -108.943 tors. eta vs tors. theta energy: -240.234 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2626.745531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.745531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.355229 (E_RNA) where: Base-Base interactions energy: -1840.487 where: short stacking energy: -745.268 Base-Backbone interact. energy: 2.325 local terms energy: -793.193359 where: bonds (distance) C4'-P energy: -140.936 bonds (distance) P-C4' energy: -159.088 flat angles C4'-P-C4' energy: -161.302 flat angles P-C4'-P energy: -106.501 tors. eta vs tors. theta energy: -225.365 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2469.444815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.444815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.291753 (E_RNA) where: Base-Base interactions energy: -1686.132 where: short stacking energy: -709.433 Base-Backbone interact. energy: -3.983 local terms energy: -782.176555 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -130.609 flat angles C4'-P-C4' energy: -170.174 flat angles P-C4'-P energy: -111.643 tors. eta vs tors. theta energy: -229.342 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2366.168713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.488149 (E_RNA) where: Base-Base interactions energy: -1644.206 where: short stacking energy: -697.688 Base-Backbone interact. energy: -0.017 local terms energy: -726.265515 where: bonds (distance) C4'-P energy: -151.945 bonds (distance) P-C4' energy: -120.157 flat angles C4'-P-C4' energy: -157.231 flat angles P-C4'-P energy: -92.609 tors. eta vs tors. theta energy: -204.323 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2304.003556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.003556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.340976 (E_RNA) where: Base-Base interactions energy: -1613.640 where: short stacking energy: -664.711 Base-Backbone interact. energy: -2.414 local terms energy: -693.287182 where: bonds (distance) C4'-P energy: -133.046 bonds (distance) P-C4' energy: -125.397 flat angles C4'-P-C4' energy: -145.243 flat angles P-C4'-P energy: -100.724 tors. eta vs tors. theta energy: -188.877 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2206.334646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.334646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.479739 (E_RNA) where: Base-Base interactions energy: -1536.284 where: short stacking energy: -621.548 Base-Backbone interact. energy: -0.528 local terms energy: -674.668135 where: bonds (distance) C4'-P energy: -122.538 bonds (distance) P-C4' energy: -127.444 flat angles C4'-P-C4' energy: -141.016 flat angles P-C4'-P energy: -101.956 tors. eta vs tors. theta energy: -181.715 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2088.572041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.572041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.551909 (E_RNA) where: Base-Base interactions energy: -1462.032 where: short stacking energy: -583.692 Base-Backbone interact. energy: 0.542 local terms energy: -632.061484 where: bonds (distance) C4'-P energy: -109.554 bonds (distance) P-C4' energy: -126.944 flat angles C4'-P-C4' energy: -133.467 flat angles P-C4'-P energy: -94.446 tors. eta vs tors. theta energy: -167.650 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2021.623745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.623745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.977729 (E_RNA) where: Base-Base interactions energy: -1404.949 where: short stacking energy: -595.322 Base-Backbone interact. energy: 2.972 local terms energy: -626.001284 where: bonds (distance) C4'-P energy: -120.700 bonds (distance) P-C4' energy: -125.551 flat angles C4'-P-C4' energy: -136.777 flat angles P-C4'-P energy: -71.697 tors. eta vs tors. theta energy: -171.276 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1879.749748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.749748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.987043 (E_RNA) where: Base-Base interactions energy: -1296.868 where: short stacking energy: -521.918 Base-Backbone interact. energy: -1.860 local terms energy: -597.259672 where: bonds (distance) C4'-P energy: -116.724 bonds (distance) P-C4' energy: -128.553 flat angles C4'-P-C4' energy: -137.734 flat angles P-C4'-P energy: -83.077 tors. eta vs tors. theta energy: -131.172 Dist. restrs. and SS energy: 16.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2728.953851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.953851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.750303 (E_RNA) where: Base-Base interactions energy: -1884.847 where: short stacking energy: -794.402 Base-Backbone interact. energy: -2.564 local terms energy: -848.338640 where: bonds (distance) C4'-P energy: -155.813 bonds (distance) P-C4' energy: -153.690 flat angles C4'-P-C4' energy: -175.010 flat angles P-C4'-P energy: -112.961 tors. eta vs tors. theta energy: -250.864 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2747.385616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.385616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.948932 (E_RNA) where: Base-Base interactions energy: -1907.709 where: short stacking energy: -799.216 Base-Backbone interact. energy: -7.503 local terms energy: -834.736888 where: bonds (distance) C4'-P energy: -146.190 bonds (distance) P-C4' energy: -155.418 flat angles C4'-P-C4' energy: -173.750 flat angles P-C4'-P energy: -126.728 tors. eta vs tors. theta energy: -232.651 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: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2658.755079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.755079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.149099 (E_RNA) where: Base-Base interactions energy: -1840.583 where: short stacking energy: -768.122 Base-Backbone interact. energy: -1.110 local terms energy: -821.456711 where: bonds (distance) C4'-P energy: -140.081 bonds (distance) P-C4' energy: -157.889 flat angles C4'-P-C4' energy: -171.580 flat angles P-C4'-P energy: -116.512 tors. eta vs tors. theta energy: -235.396 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2488.966555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.966555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.769911 (E_RNA) where: Base-Base interactions energy: -1702.747 where: short stacking energy: -708.849 Base-Backbone interact. energy: -0.739 local terms energy: -788.284008 where: bonds (distance) C4'-P energy: -149.363 bonds (distance) P-C4' energy: -136.294 flat angles C4'-P-C4' energy: -161.083 flat angles P-C4'-P energy: -127.409 tors. eta vs tors. theta energy: -214.135 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2422.922040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.922040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.156458 (E_RNA) where: Base-Base interactions energy: -1663.684 where: short stacking energy: -695.596 Base-Backbone interact. energy: -3.914 local terms energy: -760.558635 where: bonds (distance) C4'-P energy: -140.882 bonds (distance) P-C4' energy: -142.647 flat angles C4'-P-C4' energy: -166.769 flat angles P-C4'-P energy: -97.708 tors. eta vs tors. theta energy: -212.552 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2236.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.800260 (E_RNA) where: Base-Base interactions energy: -1549.425 where: short stacking energy: -642.800 Base-Backbone interact. energy: -0.505 local terms energy: -689.870100 where: bonds (distance) C4'-P energy: -111.388 bonds (distance) P-C4' energy: -134.101 flat angles C4'-P-C4' energy: -148.522 flat angles P-C4'-P energy: -104.594 tors. eta vs tors. theta energy: -191.265 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2236.982934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.982934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.851921 (E_RNA) where: Base-Base interactions energy: -1574.829 where: short stacking energy: -676.958 Base-Backbone interact. energy: 2.074 local terms energy: -667.096784 where: bonds (distance) C4'-P energy: -127.898 bonds (distance) P-C4' energy: -117.514 flat angles C4'-P-C4' energy: -158.648 flat angles P-C4'-P energy: -88.600 tors. eta vs tors. theta energy: -174.437 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: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2137.024177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.024177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.462332 (E_RNA) where: Base-Base interactions energy: -1516.696 where: short stacking energy: -608.112 Base-Backbone interact. energy: -1.442 local terms energy: -625.324036 where: bonds (distance) C4'-P energy: -127.444 bonds (distance) P-C4' energy: -120.123 flat angles C4'-P-C4' energy: -135.175 flat angles P-C4'-P energy: -72.465 tors. eta vs tors. theta energy: -170.116 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1996.429101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.429101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.552497 (E_RNA) where: Base-Base interactions energy: -1407.612 where: short stacking energy: -544.918 Base-Backbone interact. energy: 0.776 local terms energy: -600.716085 where: bonds (distance) C4'-P energy: -101.871 bonds (distance) P-C4' energy: -137.148 flat angles C4'-P-C4' energy: -134.084 flat angles P-C4'-P energy: -88.446 tors. eta vs tors. theta energy: -139.165 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1857.977257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.977257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.439188 (E_RNA) where: Base-Base interactions energy: -1339.310 where: short stacking energy: -526.157 Base-Backbone interact. energy: 1.886 local terms energy: -530.014976 where: bonds (distance) C4'-P energy: -108.258 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -127.212 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -114.799 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2728.843099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.843099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.951688 (E_RNA) where: Base-Base interactions energy: -1887.546 where: short stacking energy: -800.639 Base-Backbone interact. energy: 2.764 local terms energy: -849.169614 where: bonds (distance) C4'-P energy: -157.046 bonds (distance) P-C4' energy: -154.453 flat angles C4'-P-C4' energy: -174.762 flat angles P-C4'-P energy: -116.031 tors. eta vs tors. theta energy: -246.877 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2718.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.917386 (E_RNA) where: Base-Base interactions energy: -1906.330 where: short stacking energy: -785.837 Base-Backbone interact. energy: -4.213 local terms energy: -809.374400 where: bonds (distance) C4'-P energy: -134.799 bonds (distance) P-C4' energy: -157.553 flat angles C4'-P-C4' energy: -169.632 flat angles P-C4'-P energy: -116.533 tors. eta vs tors. theta energy: -230.858 Dist. restrs. and SS energy: 1.430 (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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2672.650888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.650888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.008041 (E_RNA) where: Base-Base interactions energy: -1852.510 where: short stacking energy: -792.991 Base-Backbone interact. energy: -4.029 local terms energy: -819.469217 where: bonds (distance) C4'-P energy: -142.097 bonds (distance) P-C4' energy: -147.364 flat angles C4'-P-C4' energy: -181.460 flat angles P-C4'-P energy: -111.527 tors. eta vs tors. theta energy: -237.021 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2401.017216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.017216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.178371 (E_RNA) where: Base-Base interactions energy: -1672.225 where: short stacking energy: -702.419 Base-Backbone interact. energy: -4.443 local terms energy: -728.510628 where: bonds (distance) C4'-P energy: -137.584 bonds (distance) P-C4' energy: -130.374 flat angles C4'-P-C4' energy: -162.030 flat angles P-C4'-P energy: -90.544 tors. eta vs tors. theta energy: -207.979 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2362.973316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.443943 (E_RNA) where: Base-Base interactions energy: -1636.102 where: short stacking energy: -674.677 Base-Backbone interact. energy: -4.600 local terms energy: -724.741989 where: bonds (distance) C4'-P energy: -110.404 bonds (distance) P-C4' energy: -144.639 flat angles C4'-P-C4' energy: -163.937 flat angles P-C4'-P energy: -103.682 tors. eta vs tors. theta energy: -202.079 Dist. restrs. and SS energy: 2.471 (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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2292.289168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.289168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.274322 (E_RNA) where: Base-Base interactions energy: -1588.515 where: short stacking energy: -683.434 Base-Backbone interact. energy: -4.057 local terms energy: -702.702485 where: bonds (distance) C4'-P energy: -128.938 bonds (distance) P-C4' energy: -120.295 flat angles C4'-P-C4' energy: -151.986 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -204.887 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2223.709555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.709555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.973909 (E_RNA) where: Base-Base interactions energy: -1523.968 where: short stacking energy: -625.482 Base-Backbone interact. energy: -3.454 local terms energy: -698.552160 where: bonds (distance) C4'-P energy: -126.510 bonds (distance) P-C4' energy: -141.708 flat angles C4'-P-C4' energy: -142.439 flat angles P-C4'-P energy: -110.985 tors. eta vs tors. theta energy: -176.910 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2119.514330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.514330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.613977 (E_RNA) where: Base-Base interactions energy: -1482.854 where: short stacking energy: -594.616 Base-Backbone interact. energy: -5.019 local terms energy: -637.740766 where: bonds (distance) C4'-P energy: -122.487 bonds (distance) P-C4' energy: -126.085 flat angles C4'-P-C4' energy: -133.679 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -165.597 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2010.190267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.190267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.698870 (E_RNA) where: Base-Base interactions energy: -1406.817 where: short stacking energy: -544.256 Base-Backbone interact. energy: -0.418 local terms energy: -608.463763 where: bonds (distance) C4'-P energy: -114.730 bonds (distance) P-C4' energy: -113.566 flat angles C4'-P-C4' energy: -141.098 flat angles P-C4'-P energy: -72.127 tors. eta vs tors. theta energy: -166.942 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1909.985246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.985246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.008904 (E_RNA) where: Base-Base interactions energy: -1343.999 where: short stacking energy: -519.334 Base-Backbone interact. energy: -0.814 local terms energy: -580.196081 where: bonds (distance) C4'-P energy: -114.323 bonds (distance) P-C4' energy: -116.682 flat angles C4'-P-C4' energy: -135.186 flat angles P-C4'-P energy: -75.957 tors. eta vs tors. theta energy: -138.048 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2740.014043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.014043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.779538 (E_RNA) where: Base-Base interactions energy: -1922.639 where: short stacking energy: -802.680 Base-Backbone interact. energy: -3.655 local terms energy: -816.485714 where: bonds (distance) C4'-P energy: -132.167 bonds (distance) P-C4' energy: -150.012 flat angles C4'-P-C4' energy: -179.475 flat angles P-C4'-P energy: -113.460 tors. eta vs tors. theta energy: -241.371 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2715.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.288790 (E_RNA) where: Base-Base interactions energy: -1893.762 where: short stacking energy: -828.920 Base-Backbone interact. energy: -4.174 local terms energy: -819.352912 where: bonds (distance) C4'-P energy: -143.912 bonds (distance) P-C4' energy: -143.731 flat angles C4'-P-C4' energy: -174.569 flat angles P-C4'-P energy: -105.976 tors. eta vs tors. theta energy: -251.165 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: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2636.601273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.601273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.948307 (E_RNA) where: Base-Base interactions energy: -1806.806 where: short stacking energy: -749.179 Base-Backbone interact. energy: -2.975 local terms energy: -830.166873 where: bonds (distance) C4'-P energy: -161.684 bonds (distance) P-C4' energy: -150.231 flat angles C4'-P-C4' energy: -170.881 flat angles P-C4'-P energy: -107.693 tors. eta vs tors. theta energy: -239.678 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2469.606287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.606287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.113192 (E_RNA) where: Base-Base interactions energy: -1727.886 where: short stacking energy: -719.001 Base-Backbone interact. energy: -1.569 local terms energy: -742.658194 where: bonds (distance) C4'-P energy: -120.871 bonds (distance) P-C4' energy: -145.070 flat angles C4'-P-C4' energy: -168.098 flat angles P-C4'-P energy: -94.287 tors. eta vs tors. theta energy: -214.332 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2414.681607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.681607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.134428 (E_RNA) where: Base-Base interactions energy: -1697.376 where: short stacking energy: -716.321 Base-Backbone interact. energy: -5.591 local terms energy: -715.167240 where: bonds (distance) C4'-P energy: -110.282 bonds (distance) P-C4' energy: -145.695 flat angles C4'-P-C4' energy: -149.435 flat angles P-C4'-P energy: -93.027 tors. eta vs tors. theta energy: -216.727 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2268.363944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.363944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.974698 (E_RNA) where: Base-Base interactions energy: -1576.795 where: short stacking energy: -620.618 Base-Backbone interact. energy: -2.040 local terms energy: -693.139464 where: bonds (distance) C4'-P energy: -139.768 bonds (distance) P-C4' energy: -120.287 flat angles C4'-P-C4' energy: -161.550 flat angles P-C4'-P energy: -100.140 tors. eta vs tors. theta energy: -171.396 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2209.872716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.872716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.674765 (E_RNA) where: Base-Base interactions energy: -1539.552 where: short stacking energy: -655.698 Base-Backbone interact. energy: -2.782 local terms energy: -673.340986 where: bonds (distance) C4'-P energy: -114.739 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -166.392 flat angles P-C4'-P energy: -75.154 tors. eta vs tors. theta energy: -193.043 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2156.033772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.033772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.807072 (E_RNA) where: Base-Base interactions energy: -1505.979 where: short stacking energy: -618.729 Base-Backbone interact. energy: -0.653 local terms energy: -656.174907 where: bonds (distance) C4'-P energy: -138.882 bonds (distance) P-C4' energy: -96.122 flat angles C4'-P-C4' energy: -142.899 flat angles P-C4'-P energy: -88.886 tors. eta vs tors. theta energy: -189.385 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1959.775306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.775306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.556445 (E_RNA) where: Base-Base interactions energy: -1370.664 where: short stacking energy: -551.994 Base-Backbone interact. energy: -0.130 local terms energy: -593.762323 where: bonds (distance) C4'-P energy: -111.533 bonds (distance) P-C4' energy: -139.649 flat angles C4'-P-C4' energy: -123.533 flat angles P-C4'-P energy: -70.757 tors. eta vs tors. theta energy: -148.290 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1898.793776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.793776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.744745 (E_RNA) where: Base-Base interactions energy: -1365.184 where: short stacking energy: -529.811 Base-Backbone interact. energy: 0.234 local terms energy: -546.795010 where: bonds (distance) C4'-P energy: -93.542 bonds (distance) P-C4' energy: -105.176 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -79.872 tors. eta vs tors. theta energy: -146.916 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2766.696400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.696400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.203045 (E_RNA) where: Base-Base interactions energy: -1943.638 where: short stacking energy: -830.911 Base-Backbone interact. energy: -3.180 local terms energy: -822.385298 where: bonds (distance) C4'-P energy: -155.398 bonds (distance) P-C4' energy: -160.670 flat angles C4'-P-C4' energy: -169.889 flat angles P-C4'-P energy: -102.722 tors. eta vs tors. theta energy: -233.706 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2662.918071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.918071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.537728 (E_RNA) where: Base-Base interactions energy: -1851.651 where: short stacking energy: -785.652 Base-Backbone interact. energy: -1.149 local terms energy: -812.737694 where: bonds (distance) C4'-P energy: -128.830 bonds (distance) P-C4' energy: -158.512 flat angles C4'-P-C4' energy: -172.192 flat angles P-C4'-P energy: -111.522 tors. eta vs tors. theta energy: -241.682 Dist. restrs. and SS energy: 2.620 (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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2663.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.282187 (E_RNA) where: Base-Base interactions energy: -1856.634 where: short stacking energy: -798.235 Base-Backbone interact. energy: -2.404 local terms energy: -807.244731 where: bonds (distance) C4'-P energy: -133.322 bonds (distance) P-C4' energy: -147.178 flat angles C4'-P-C4' energy: -177.545 flat angles P-C4'-P energy: -110.978 tors. eta vs tors. theta energy: -238.221 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2426.810212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.810212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.867403 (E_RNA) where: Base-Base interactions energy: -1654.417 where: short stacking energy: -707.110 Base-Backbone interact. energy: -6.757 local terms energy: -768.693712 where: bonds (distance) C4'-P energy: -134.612 bonds (distance) P-C4' energy: -152.151 flat angles C4'-P-C4' energy: -166.335 flat angles P-C4'-P energy: -111.514 tors. eta vs tors. theta energy: -204.081 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2424.044319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.044319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.814113 (E_RNA) where: Base-Base interactions energy: -1696.610 where: short stacking energy: -720.477 Base-Backbone interact. energy: -3.773 local terms energy: -726.431074 where: bonds (distance) C4'-P energy: -128.279 bonds (distance) P-C4' energy: -139.627 flat angles C4'-P-C4' energy: -162.740 flat angles P-C4'-P energy: -97.944 tors. eta vs tors. theta energy: -197.842 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2286.594236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.594236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.719134 (E_RNA) where: Base-Base interactions energy: -1619.638 where: short stacking energy: -681.246 Base-Backbone interact. energy: 0.565 local terms energy: -673.645605 where: bonds (distance) C4'-P energy: -106.396 bonds (distance) P-C4' energy: -134.792 flat angles C4'-P-C4' energy: -164.122 flat angles P-C4'-P energy: -85.644 tors. eta vs tors. theta energy: -182.691 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2219.145267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.145267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.844338 (E_RNA) where: Base-Base interactions energy: -1551.763 where: short stacking energy: -640.378 Base-Backbone interact. energy: -2.962 local terms energy: -668.119481 where: bonds (distance) C4'-P energy: -130.601 bonds (distance) P-C4' energy: -139.606 flat angles C4'-P-C4' energy: -147.816 flat angles P-C4'-P energy: -79.321 tors. eta vs tors. theta energy: -170.776 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: 434 Temperature: 1.250000 Total energy: -2147.000282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.000282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.802423 (E_RNA) where: Base-Base interactions energy: -1491.326 where: short stacking energy: -604.755 Base-Backbone interact. energy: -2.796 local terms energy: -656.680514 where: bonds (distance) C4'-P energy: -122.966 bonds (distance) P-C4' energy: -115.942 flat angles C4'-P-C4' energy: -160.990 flat angles P-C4'-P energy: -83.531 tors. eta vs tors. theta energy: -173.251 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1965.976640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.976640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.470955 (E_RNA) where: Base-Base interactions energy: -1389.403 where: short stacking energy: -556.944 Base-Backbone interact. energy: -0.954 local terms energy: -580.113653 where: bonds (distance) C4'-P energy: -109.996 bonds (distance) P-C4' energy: -121.533 flat angles C4'-P-C4' energy: -133.633 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -128.211 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1950.529463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.529463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.200722 (E_RNA) where: Base-Base interactions energy: -1370.053 where: short stacking energy: -528.437 Base-Backbone interact. energy: -2.875 local terms energy: -581.272346 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -130.551 flat angles C4'-P-C4' energy: -127.197 flat angles P-C4'-P energy: -77.863 tors. eta vs tors. theta energy: -135.879 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2776.256948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.256948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.059094 (E_RNA) where: Base-Base interactions energy: -1942.666 where: short stacking energy: -815.130 Base-Backbone interact. energy: -3.931 local terms energy: -832.462120 where: bonds (distance) C4'-P energy: -150.219 bonds (distance) P-C4' energy: -154.970 flat angles C4'-P-C4' energy: -177.548 flat angles P-C4'-P energy: -105.614 tors. eta vs tors. theta energy: -244.112 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2711.240723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.240723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.638707 (E_RNA) where: Base-Base interactions energy: -1869.924 where: short stacking energy: -794.722 Base-Backbone interact. energy: -0.887 local terms energy: -844.827684 where: bonds (distance) C4'-P energy: -158.200 bonds (distance) P-C4' energy: -146.040 flat angles C4'-P-C4' energy: -171.926 flat angles P-C4'-P energy: -118.617 tors. eta vs tors. theta energy: -250.044 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2615.012998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.012998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.550820 (E_RNA) where: Base-Base interactions energy: -1807.579 where: short stacking energy: -761.328 Base-Backbone interact. energy: -0.117 local terms energy: -810.854781 where: bonds (distance) C4'-P energy: -144.630 bonds (distance) P-C4' energy: -147.316 flat angles C4'-P-C4' energy: -181.464 flat angles P-C4'-P energy: -102.456 tors. eta vs tors. theta energy: -234.989 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: 435 Temperature: 1.050000 Total energy: -2493.433027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.931958 (E_RNA) where: Base-Base interactions energy: -1717.769 where: short stacking energy: -717.749 Base-Backbone interact. energy: -2.032 local terms energy: -776.131152 where: bonds (distance) C4'-P energy: -147.788 bonds (distance) P-C4' energy: -131.811 flat angles C4'-P-C4' energy: -156.699 flat angles P-C4'-P energy: -115.309 tors. eta vs tors. theta energy: -224.524 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2437.387052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.387052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.612161 (E_RNA) where: Base-Base interactions energy: -1682.068 where: short stacking energy: -714.429 Base-Backbone interact. energy: 0.324 local terms energy: -759.868558 where: bonds (distance) C4'-P energy: -139.347 bonds (distance) P-C4' energy: -142.564 flat angles C4'-P-C4' energy: -156.003 flat angles P-C4'-P energy: -105.058 tors. eta vs tors. theta energy: -216.896 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2272.598775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.598775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.849946 (E_RNA) where: Base-Base interactions energy: -1552.421 where: short stacking energy: -662.502 Base-Backbone interact. energy: -2.714 local terms energy: -720.714920 where: bonds (distance) C4'-P energy: -134.128 bonds (distance) P-C4' energy: -137.316 flat angles C4'-P-C4' energy: -150.986 flat angles P-C4'-P energy: -111.970 tors. eta vs tors. theta energy: -186.315 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2241.822172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.822172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.759932 (E_RNA) where: Base-Base interactions energy: -1548.121 where: short stacking energy: -653.052 Base-Backbone interact. energy: -4.000 local terms energy: -694.638963 where: bonds (distance) C4'-P energy: -121.441 bonds (distance) P-C4' energy: -118.198 flat angles C4'-P-C4' energy: -153.781 flat angles P-C4'-P energy: -108.636 tors. eta vs tors. theta energy: -192.584 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2138.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.650501 (E_RNA) where: Base-Base interactions energy: -1490.510 where: short stacking energy: -607.231 Base-Backbone interact. energy: 4.961 local terms energy: -657.101231 where: bonds (distance) C4'-P energy: -109.057 bonds (distance) P-C4' energy: -122.701 flat angles C4'-P-C4' energy: -132.571 flat angles P-C4'-P energy: -110.796 tors. eta vs tors. theta energy: -181.977 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1991.722257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.722257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.521064 (E_RNA) where: Base-Base interactions energy: -1381.599 where: short stacking energy: -556.523 Base-Backbone interact. energy: -0.468 local terms energy: -613.453576 where: bonds (distance) C4'-P energy: -114.896 bonds (distance) P-C4' energy: -129.097 flat angles C4'-P-C4' energy: -134.800 flat angles P-C4'-P energy: -82.615 tors. eta vs tors. theta energy: -152.046 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1931.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.419015 (E_RNA) where: Base-Base interactions energy: -1388.927 where: short stacking energy: -531.082 Base-Backbone interact. energy: -3.541 local terms energy: -545.951455 where: bonds (distance) C4'-P energy: -98.524 bonds (distance) P-C4' energy: -110.860 flat angles C4'-P-C4' energy: -115.969 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -131.616 Dist. restrs. and SS energy: 6.705 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2740.828526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.828526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.728527 (E_RNA) where: Base-Base interactions energy: -1899.089 where: short stacking energy: -797.724 Base-Backbone interact. energy: -2.522 local terms energy: -842.117567 where: bonds (distance) C4'-P energy: -141.501 bonds (distance) P-C4' energy: -166.609 flat angles C4'-P-C4' energy: -180.054 flat angles P-C4'-P energy: -116.628 tors. eta vs tors. theta energy: -237.326 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2709.805499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.805499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.225079 (E_RNA) where: Base-Base interactions energy: -1887.766 where: short stacking energy: -791.900 Base-Backbone interact. energy: -3.561 local terms energy: -820.898085 where: bonds (distance) C4'-P energy: -163.259 bonds (distance) P-C4' energy: -143.216 flat angles C4'-P-C4' energy: -164.068 flat angles P-C4'-P energy: -102.902 tors. eta vs tors. theta energy: -247.453 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2512.860239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.860239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.799760 (E_RNA) where: Base-Base interactions energy: -1736.124 where: short stacking energy: -736.222 Base-Backbone interact. energy: -2.373 local terms energy: -776.302762 where: bonds (distance) C4'-P energy: -122.184 bonds (distance) P-C4' energy: -150.039 flat angles C4'-P-C4' energy: -163.578 flat angles P-C4'-P energy: -120.251 tors. eta vs tors. theta energy: -220.251 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2598.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.835560 (E_RNA) where: Base-Base interactions energy: -1834.951 where: short stacking energy: -781.340 Base-Backbone interact. energy: -3.578 local terms energy: -768.306127 where: bonds (distance) C4'-P energy: -135.550 bonds (distance) P-C4' energy: -152.499 flat angles C4'-P-C4' energy: -149.499 flat angles P-C4'-P energy: -98.469 tors. eta vs tors. theta energy: -232.289 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2428.355650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.355650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.643793 (E_RNA) where: Base-Base interactions energy: -1718.318 where: short stacking energy: -703.438 Base-Backbone interact. energy: 0.996 local terms energy: -713.322558 where: bonds (distance) C4'-P energy: -126.351 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -157.890 flat angles P-C4'-P energy: -96.947 tors. eta vs tors. theta energy: -191.697 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2306.294327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.274432 (E_RNA) where: Base-Base interactions energy: -1590.222 where: short stacking energy: -677.300 Base-Backbone interact. energy: -4.376 local terms energy: -718.676027 where: bonds (distance) C4'-P energy: -133.720 bonds (distance) P-C4' energy: -134.588 flat angles C4'-P-C4' energy: -152.941 flat angles P-C4'-P energy: -96.060 tors. eta vs tors. theta energy: -201.368 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2235.907658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.907658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.335936 (E_RNA) where: Base-Base interactions energy: -1532.337 where: short stacking energy: -642.858 Base-Backbone interact. energy: -3.860 local terms energy: -706.138475 where: bonds (distance) C4'-P energy: -125.043 bonds (distance) P-C4' energy: -139.824 flat angles C4'-P-C4' energy: -152.790 flat angles P-C4'-P energy: -111.647 tors. eta vs tors. theta energy: -176.834 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: 436 Temperature: 1.250000 Total energy: -2143.911482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.911482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.804023 (E_RNA) where: Base-Base interactions energy: -1531.142 where: short stacking energy: -628.268 Base-Backbone interact. energy: -1.579 local terms energy: -615.082510 where: bonds (distance) C4'-P energy: -114.564 bonds (distance) P-C4' energy: -121.737 flat angles C4'-P-C4' energy: -139.698 flat angles P-C4'-P energy: -76.834 tors. eta vs tors. theta energy: -162.250 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1991.713159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.713159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.412298 (E_RNA) where: Base-Base interactions energy: -1419.189 where: short stacking energy: -565.914 Base-Backbone interact. energy: -0.364 local terms energy: -582.858970 where: bonds (distance) C4'-P energy: -112.807 bonds (distance) P-C4' energy: -100.553 flat angles C4'-P-C4' energy: -136.060 flat angles P-C4'-P energy: -85.544 tors. eta vs tors. theta energy: -147.895 Dist. restrs. and SS energy: 10.699 (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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1942.813106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.813106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.087537 (E_RNA) where: Base-Base interactions energy: -1365.726 where: short stacking energy: -560.927 Base-Backbone interact. energy: 5.178 local terms energy: -588.539243 where: bonds (distance) C4'-P energy: -107.261 bonds (distance) P-C4' energy: -119.106 flat angles C4'-P-C4' energy: -121.505 flat angles P-C4'-P energy: -89.769 tors. eta vs tors. theta energy: -150.899 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2762.044483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.044483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.322909 (E_RNA) where: Base-Base interactions energy: -1933.782 where: short stacking energy: -820.867 Base-Backbone interact. energy: -3.520 local terms energy: -827.020534 where: bonds (distance) C4'-P energy: -167.419 bonds (distance) P-C4' energy: -138.545 flat angles C4'-P-C4' energy: -172.332 flat angles P-C4'-P energy: -116.895 tors. eta vs tors. theta energy: -231.829 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2700.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.721074 (E_RNA) where: Base-Base interactions energy: -1876.528 where: short stacking energy: -802.502 Base-Backbone interact. energy: -6.695 local terms energy: -822.497752 where: bonds (distance) C4'-P energy: -143.820 bonds (distance) P-C4' energy: -158.163 flat angles C4'-P-C4' energy: -172.020 flat angles P-C4'-P energy: -114.639 tors. eta vs tors. theta energy: -233.856 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2519.648974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.648974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.778234 (E_RNA) where: Base-Base interactions energy: -1713.850 where: short stacking energy: -736.971 Base-Backbone interact. energy: -1.588 local terms energy: -807.340450 where: bonds (distance) C4'-P energy: -150.223 bonds (distance) P-C4' energy: -151.926 flat angles C4'-P-C4' energy: -170.483 flat angles P-C4'-P energy: -112.742 tors. eta vs tors. theta energy: -221.966 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2575.090668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.090668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.284453 (E_RNA) where: Base-Base interactions energy: -1776.048 where: short stacking energy: -760.251 Base-Backbone interact. energy: -0.953 local terms energy: -801.283962 where: bonds (distance) C4'-P energy: -135.950 bonds (distance) P-C4' energy: -150.064 flat angles C4'-P-C4' energy: -175.497 flat angles P-C4'-P energy: -109.173 tors. eta vs tors. theta energy: -230.600 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2397.417930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.417930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.283737 (E_RNA) where: Base-Base interactions energy: -1668.419 where: short stacking energy: -708.811 Base-Backbone interact. energy: -0.962 local terms energy: -729.901820 where: bonds (distance) C4'-P energy: -133.420 bonds (distance) P-C4' energy: -121.608 flat angles C4'-P-C4' energy: -153.059 flat angles P-C4'-P energy: -114.211 tors. eta vs tors. theta energy: -207.603 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2324.897267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.897267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.227213 (E_RNA) where: Base-Base interactions energy: -1653.296 where: short stacking energy: -686.617 Base-Backbone interact. energy: 0.849 local terms energy: -677.780127 where: bonds (distance) C4'-P energy: -126.142 bonds (distance) P-C4' energy: -117.254 flat angles C4'-P-C4' energy: -145.661 flat angles P-C4'-P energy: -90.666 tors. eta vs tors. theta energy: -198.057 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2242.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.959787 (E_RNA) where: Base-Base interactions energy: -1566.090 where: short stacking energy: -662.274 Base-Backbone interact. energy: 2.667 local terms energy: -684.536146 where: bonds (distance) C4'-P energy: -122.902 bonds (distance) P-C4' energy: -150.716 flat angles C4'-P-C4' energy: -133.626 flat angles P-C4'-P energy: -79.123 tors. eta vs tors. theta energy: -198.170 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2150.649410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.649410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.706311 (E_RNA) where: Base-Base interactions energy: -1528.202 where: short stacking energy: -633.619 Base-Backbone interact. energy: 1.771 local terms energy: -628.275297 where: bonds (distance) C4'-P energy: -86.877 bonds (distance) P-C4' energy: -126.948 flat angles C4'-P-C4' energy: -151.858 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: -174.496 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2007.360443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.360443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.019591 (E_RNA) where: Base-Base interactions energy: -1374.010 where: short stacking energy: -543.921 Base-Backbone interact. energy: 3.064 local terms energy: -642.073628 where: bonds (distance) C4'-P energy: -130.746 bonds (distance) P-C4' energy: -134.821 flat angles C4'-P-C4' energy: -141.972 flat angles P-C4'-P energy: -91.565 tors. eta vs tors. theta energy: -142.970 Dist. restrs. and SS energy: 5.659 (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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1889.030055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.030055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.222768 (E_RNA) where: Base-Base interactions energy: -1321.878 where: short stacking energy: -524.868 Base-Backbone interact. energy: 3.669 local terms energy: -582.014682 where: bonds (distance) C4'-P energy: -94.383 bonds (distance) P-C4' energy: -144.130 flat angles C4'-P-C4' energy: -127.016 flat angles P-C4'-P energy: -74.150 tors. eta vs tors. theta energy: -142.337 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2728.702749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.702749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.517474 (E_RNA) where: Base-Base interactions energy: -1897.323 where: short stacking energy: -812.297 Base-Backbone interact. energy: -4.398 local terms energy: -830.796028 where: bonds (distance) C4'-P energy: -150.066 bonds (distance) P-C4' energy: -158.028 flat angles C4'-P-C4' energy: -175.101 flat angles P-C4'-P energy: -110.745 tors. eta vs tors. theta energy: -236.855 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: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2696.409478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.409478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.270409 (E_RNA) where: Base-Base interactions energy: -1870.099 where: short stacking energy: -796.591 Base-Backbone interact. energy: -4.020 local terms energy: -824.150616 where: bonds (distance) C4'-P energy: -137.938 bonds (distance) P-C4' energy: -163.836 flat angles C4'-P-C4' energy: -173.996 flat angles P-C4'-P energy: -116.054 tors. eta vs tors. theta energy: -232.326 Dist. restrs. and SS energy: 1.861 (S_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: 438 Temperature: 1.000000 Total energy: -2639.448283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.448283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.307477 (E_RNA) where: Base-Base interactions energy: -1823.204 where: short stacking energy: -765.656 Base-Backbone interact. energy: -2.130 local terms energy: -819.973226 where: bonds (distance) C4'-P energy: -141.211 bonds (distance) P-C4' energy: -147.814 flat angles C4'-P-C4' energy: -179.906 flat angles P-C4'-P energy: -119.923 tors. eta vs tors. theta energy: -231.119 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2502.439373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.439373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.195282 (E_RNA) where: Base-Base interactions energy: -1744.969 where: short stacking energy: -745.146 Base-Backbone interact. energy: -4.660 local terms energy: -757.566205 where: bonds (distance) C4'-P energy: -137.370 bonds (distance) P-C4' energy: -134.021 flat angles C4'-P-C4' energy: -157.473 flat angles P-C4'-P energy: -109.375 tors. eta vs tors. theta energy: -219.327 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2415.304153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.304153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.863845 (E_RNA) where: Base-Base interactions energy: -1659.716 where: short stacking energy: -690.753 Base-Backbone interact. energy: -3.677 local terms energy: -754.470776 where: bonds (distance) C4'-P energy: -144.777 bonds (distance) P-C4' energy: -148.450 flat angles C4'-P-C4' energy: -168.389 flat angles P-C4'-P energy: -102.388 tors. eta vs tors. theta energy: -190.467 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2313.806170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.806170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.916647 (E_RNA) where: Base-Base interactions energy: -1639.509 where: short stacking energy: -661.416 Base-Backbone interact. energy: -2.608 local terms energy: -676.799666 where: bonds (distance) C4'-P energy: -130.696 bonds (distance) P-C4' energy: -135.217 flat angles C4'-P-C4' energy: -142.155 flat angles P-C4'-P energy: -83.162 tors. eta vs tors. theta energy: -185.570 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2201.435866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.435866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.511570 (E_RNA) where: Base-Base interactions energy: -1501.749 where: short stacking energy: -597.934 Base-Backbone interact. energy: -4.681 local terms energy: -699.081230 where: bonds (distance) C4'-P energy: -122.331 bonds (distance) P-C4' energy: -142.472 flat angles C4'-P-C4' energy: -145.772 flat angles P-C4'-P energy: -109.527 tors. eta vs tors. theta energy: -178.979 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2173.654059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.654059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.289340 (E_RNA) where: Base-Base interactions energy: -1492.002 where: short stacking energy: -659.266 Base-Backbone interact. energy: 0.669 local terms energy: -687.955971 where: bonds (distance) C4'-P energy: -139.969 bonds (distance) P-C4' energy: -150.522 flat angles C4'-P-C4' energy: -137.615 flat angles P-C4'-P energy: -81.465 tors. eta vs tors. theta energy: -178.384 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2025.371677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.371677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.409389 (E_RNA) where: Base-Base interactions energy: -1443.883 where: short stacking energy: -596.804 Base-Backbone interact. energy: 1.466 local terms energy: -590.992243 where: bonds (distance) C4'-P energy: -101.389 bonds (distance) P-C4' energy: -107.136 flat angles C4'-P-C4' energy: -143.852 flat angles P-C4'-P energy: -90.399 tors. eta vs tors. theta energy: -148.217 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1898.793562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.793562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.532767 (E_RNA) where: Base-Base interactions energy: -1328.383 where: short stacking energy: -515.443 Base-Backbone interact. energy: -0.503 local terms energy: -572.646835 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -119.647 flat angles C4'-P-C4' energy: -127.867 flat angles P-C4'-P energy: -102.248 tors. eta vs tors. theta energy: -125.256 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2764.688339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.688339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.732300 (E_RNA) where: Base-Base interactions energy: -1915.751 where: short stacking energy: -801.692 Base-Backbone interact. energy: -4.094 local terms energy: -847.887653 where: bonds (distance) C4'-P energy: -146.918 bonds (distance) P-C4' energy: -150.668 flat angles C4'-P-C4' energy: -184.853 flat angles P-C4'-P energy: -125.418 tors. eta vs tors. theta energy: -240.031 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2672.032572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.032572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.369308 (E_RNA) where: Base-Base interactions energy: -1874.912 where: short stacking energy: -778.970 Base-Backbone interact. energy: -1.009 local terms energy: -798.447605 where: bonds (distance) C4'-P energy: -145.501 bonds (distance) P-C4' energy: -150.162 flat angles C4'-P-C4' energy: -162.823 flat angles P-C4'-P energy: -115.849 tors. eta vs tors. theta energy: -224.114 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2593.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.364546 (E_RNA) where: Base-Base interactions energy: -1808.102 where: short stacking energy: -773.693 Base-Backbone interact. energy: -1.354 local terms energy: -791.908692 where: bonds (distance) C4'-P energy: -142.296 bonds (distance) P-C4' energy: -143.732 flat angles C4'-P-C4' energy: -165.891 flat angles P-C4'-P energy: -115.592 tors. eta vs tors. theta energy: -224.398 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2499.128977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.128977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.709686 (E_RNA) where: Base-Base interactions energy: -1730.903 where: short stacking energy: -742.570 Base-Backbone interact. energy: 0.493 local terms energy: -772.299079 where: bonds (distance) C4'-P energy: -132.920 bonds (distance) P-C4' energy: -139.779 flat angles C4'-P-C4' energy: -156.613 flat angles P-C4'-P energy: -119.017 tors. eta vs tors. theta energy: -223.971 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2394.050132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.050132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.239086 (E_RNA) where: Base-Base interactions energy: -1663.022 where: short stacking energy: -681.982 Base-Backbone interact. energy: 1.630 local terms energy: -734.847448 where: bonds (distance) C4'-P energy: -110.565 bonds (distance) P-C4' energy: -144.120 flat angles C4'-P-C4' energy: -174.418 flat angles P-C4'-P energy: -119.096 tors. eta vs tors. theta energy: -186.650 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2322.824936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.824936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.178826 (E_RNA) where: Base-Base interactions energy: -1631.604 where: short stacking energy: -683.452 Base-Backbone interact. energy: -2.900 local terms energy: -692.674443 where: bonds (distance) C4'-P energy: -120.150 bonds (distance) P-C4' energy: -135.468 flat angles C4'-P-C4' energy: -146.863 flat angles P-C4'-P energy: -108.991 tors. eta vs tors. theta energy: -181.202 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2219.973544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.973544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.744938 (E_RNA) where: Base-Base interactions energy: -1534.382 where: short stacking energy: -650.141 Base-Backbone interact. energy: -2.212 local terms energy: -687.151029 where: bonds (distance) C4'-P energy: -131.721 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -146.197 flat angles P-C4'-P energy: -90.342 tors. eta vs tors. theta energy: -195.032 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2139.576381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.576381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.142283 (E_RNA) where: Base-Base interactions energy: -1532.022 where: short stacking energy: -616.179 Base-Backbone interact. energy: -1.263 local terms energy: -609.857078 where: bonds (distance) C4'-P energy: -108.960 bonds (distance) P-C4' energy: -107.203 flat angles C4'-P-C4' energy: -146.489 flat angles P-C4'-P energy: -91.035 tors. eta vs tors. theta energy: -156.170 Dist. restrs. and SS energy: 3.566 (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: 439 Temperature: 1.300000 Total energy: -2033.281570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.281570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.047679 (E_RNA) where: Base-Base interactions energy: -1429.981 where: short stacking energy: -588.365 Base-Backbone interact. energy: -2.202 local terms energy: -603.865054 where: bonds (distance) C4'-P energy: -128.781 bonds (distance) P-C4' energy: -123.811 flat angles C4'-P-C4' energy: -135.730 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -154.821 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1906.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.028612 (E_RNA) where: Base-Base interactions energy: -1358.234 where: short stacking energy: -515.633 Base-Backbone interact. energy: 1.925 local terms energy: -555.719987 where: bonds (distance) C4'-P energy: -100.193 bonds (distance) P-C4' energy: -130.578 flat angles C4'-P-C4' energy: -118.178 flat angles P-C4'-P energy: -72.793 tors. eta vs tors. theta energy: -133.978 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2749.253642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.253642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.609894 (E_RNA) where: Base-Base interactions energy: -1914.064 where: short stacking energy: -826.829 Base-Backbone interact. energy: -1.911 local terms energy: -836.634046 where: bonds (distance) C4'-P energy: -144.641 bonds (distance) P-C4' energy: -155.073 flat angles C4'-P-C4' energy: -177.771 flat angles P-C4'-P energy: -120.659 tors. eta vs tors. theta energy: -238.490 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2697.386230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.386230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.177395 (E_RNA) where: Base-Base interactions energy: -1899.990 where: short stacking energy: -788.947 Base-Backbone interact. energy: -1.363 local terms energy: -798.824154 where: bonds (distance) C4'-P energy: -145.150 bonds (distance) P-C4' energy: -135.716 flat angles C4'-P-C4' energy: -177.492 flat angles P-C4'-P energy: -104.175 tors. eta vs tors. theta energy: -236.290 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2582.772348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.772348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.114655 (E_RNA) where: Base-Base interactions energy: -1787.191 where: short stacking energy: -734.585 Base-Backbone interact. energy: -4.063 local terms energy: -794.860945 where: bonds (distance) C4'-P energy: -147.328 bonds (distance) P-C4' energy: -146.066 flat angles C4'-P-C4' energy: -164.232 flat angles P-C4'-P energy: -117.445 tors. eta vs tors. theta energy: -219.791 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2500.548279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.548279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.304628 (E_RNA) where: Base-Base interactions energy: -1707.455 where: short stacking energy: -748.566 Base-Backbone interact. energy: 0.272 local terms energy: -797.121951 where: bonds (distance) C4'-P energy: -132.278 bonds (distance) P-C4' energy: -158.229 flat angles C4'-P-C4' energy: -168.928 flat angles P-C4'-P energy: -112.125 tors. eta vs tors. theta energy: -225.563 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2425.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.627460 (E_RNA) where: Base-Base interactions energy: -1674.007 where: short stacking energy: -689.249 Base-Backbone interact. energy: -2.132 local terms energy: -752.488556 where: bonds (distance) C4'-P energy: -137.065 bonds (distance) P-C4' energy: -138.796 flat angles C4'-P-C4' energy: -159.408 flat angles P-C4'-P energy: -109.756 tors. eta vs tors. theta energy: -207.464 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2310.136846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.136846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.569957 (E_RNA) where: Base-Base interactions energy: -1585.022 where: short stacking energy: -645.435 Base-Backbone interact. energy: -4.769 local terms energy: -726.779134 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -126.805 flat angles C4'-P-C4' energy: -156.582 flat angles P-C4'-P energy: -113.148 tors. eta vs tors. theta energy: -198.608 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2236.027688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.407641 (E_RNA) where: Base-Base interactions energy: -1556.387 where: short stacking energy: -625.835 Base-Backbone interact. energy: -2.922 local terms energy: -681.098756 where: bonds (distance) C4'-P energy: -118.554 bonds (distance) P-C4' energy: -130.221 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -92.408 tors. eta vs tors. theta energy: -184.034 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2155.449992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.449992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.534626 (E_RNA) where: Base-Base interactions energy: -1516.501 where: short stacking energy: -635.022 Base-Backbone interact. energy: 3.854 local terms energy: -648.887645 where: bonds (distance) C4'-P energy: -120.088 bonds (distance) P-C4' energy: -126.904 flat angles C4'-P-C4' energy: -147.752 flat angles P-C4'-P energy: -90.977 tors. eta vs tors. theta energy: -163.167 Dist. restrs. and SS energy: 6.085 (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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2038.018818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.018818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.229716 (E_RNA) where: Base-Base interactions energy: -1429.059 where: short stacking energy: -581.812 Base-Backbone interact. energy: -2.609 local terms energy: -611.561703 where: bonds (distance) C4'-P energy: -108.956 bonds (distance) P-C4' energy: -143.431 flat angles C4'-P-C4' energy: -135.960 flat angles P-C4'-P energy: -87.123 tors. eta vs tors. theta energy: -136.091 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1867.048031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.048031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.730665 (E_RNA) where: Base-Base interactions energy: -1314.413 where: short stacking energy: -512.492 Base-Backbone interact. energy: -0.483 local terms energy: -569.834747 where: bonds (distance) C4'-P energy: -132.639 bonds (distance) P-C4' energy: -96.377 flat angles C4'-P-C4' energy: -135.400 flat angles P-C4'-P energy: -77.653 tors. eta vs tors. theta energy: -127.765 Dist. restrs. and SS energy: 17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2764.343596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.343596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.055231 (E_RNA) where: Base-Base interactions energy: -1923.735 where: short stacking energy: -813.965 Base-Backbone interact. energy: -3.029 local terms energy: -839.291294 where: bonds (distance) C4'-P energy: -140.630 bonds (distance) P-C4' energy: -151.158 flat angles C4'-P-C4' energy: -185.176 flat angles P-C4'-P energy: -114.184 tors. eta vs tors. theta energy: -248.143 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2665.918651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.918651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.310723 (E_RNA) where: Base-Base interactions energy: -1826.984 where: short stacking energy: -787.625 Base-Backbone interact. energy: -2.870 local terms energy: -839.456986 where: bonds (distance) C4'-P energy: -149.597 bonds (distance) P-C4' energy: -158.626 flat angles C4'-P-C4' energy: -174.849 flat angles P-C4'-P energy: -112.858 tors. eta vs tors. theta energy: -243.528 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2630.138777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.138777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.496538 (E_RNA) where: Base-Base interactions energy: -1818.335 where: short stacking energy: -772.424 Base-Backbone interact. energy: 1.850 local terms energy: -817.011878 where: bonds (distance) C4'-P energy: -128.898 bonds (distance) P-C4' energy: -156.372 flat angles C4'-P-C4' energy: -166.518 flat angles P-C4'-P energy: -129.435 tors. eta vs tors. theta energy: -235.788 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2505.726604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.726604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.931629 (E_RNA) where: Base-Base interactions energy: -1730.931 where: short stacking energy: -750.306 Base-Backbone interact. energy: -4.043 local terms energy: -774.957151 where: bonds (distance) C4'-P energy: -134.140 bonds (distance) P-C4' energy: -143.407 flat angles C4'-P-C4' energy: -151.222 flat angles P-C4'-P energy: -111.754 tors. eta vs tors. theta energy: -234.435 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2399.262561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.262561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.110698 (E_RNA) where: Base-Base interactions energy: -1665.016 where: short stacking energy: -696.718 Base-Backbone interact. energy: -3.472 local terms energy: -733.622223 where: bonds (distance) C4'-P energy: -135.746 bonds (distance) P-C4' energy: -147.185 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -98.339 tors. eta vs tors. theta energy: -200.761 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2345.834267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.834267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.553086 (E_RNA) where: Base-Base interactions energy: -1632.454 where: short stacking energy: -686.435 Base-Backbone interact. energy: 0.974 local terms energy: -718.072805 where: bonds (distance) C4'-P energy: -129.012 bonds (distance) P-C4' energy: -131.104 flat angles C4'-P-C4' energy: -151.014 flat angles P-C4'-P energy: -104.249 tors. eta vs tors. theta energy: -202.694 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2207.139917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.139917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.303474 (E_RNA) where: Base-Base interactions energy: -1534.499 where: short stacking energy: -631.060 Base-Backbone interact. energy: -3.308 local terms energy: -672.496363 where: bonds (distance) C4'-P energy: -120.569 bonds (distance) P-C4' energy: -116.905 flat angles C4'-P-C4' energy: -148.508 flat angles P-C4'-P energy: -107.108 tors. eta vs tors. theta energy: -179.407 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2152.965452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.965452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.838446 (E_RNA) where: Base-Base interactions energy: -1503.915 where: short stacking energy: -615.013 Base-Backbone interact. energy: -2.395 local terms energy: -651.528574 where: bonds (distance) C4'-P energy: -119.445 bonds (distance) P-C4' energy: -128.552 flat angles C4'-P-C4' energy: -159.240 flat angles P-C4'-P energy: -76.874 tors. eta vs tors. theta energy: -167.417 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2038.237693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.237693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.561570 (E_RNA) where: Base-Base interactions energy: -1439.452 where: short stacking energy: -569.909 Base-Backbone interact. energy: -2.451 local terms energy: -603.658015 where: bonds (distance) C4'-P energy: -121.460 bonds (distance) P-C4' energy: -92.558 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -89.595 tors. eta vs tors. theta energy: -162.039 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1868.644951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.644951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.869678 (E_RNA) where: Base-Base interactions energy: -1327.937 where: short stacking energy: -511.608 Base-Backbone interact. energy: -1.752 local terms energy: -549.180239 where: bonds (distance) C4'-P energy: -115.042 bonds (distance) P-C4' energy: -117.482 flat angles C4'-P-C4' energy: -118.878 flat angles P-C4'-P energy: -67.782 tors. eta vs tors. theta energy: -129.995 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2729.798348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.798348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.415070 (E_RNA) where: Base-Base interactions energy: -1911.978 where: short stacking energy: -798.639 Base-Backbone interact. energy: -1.802 local terms energy: -818.634601 where: bonds (distance) C4'-P energy: -140.175 bonds (distance) P-C4' energy: -147.600 flat angles C4'-P-C4' energy: -172.530 flat angles P-C4'-P energy: -117.336 tors. eta vs tors. theta energy: -240.994 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2646.005055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.005055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.281987 (E_RNA) where: Base-Base interactions energy: -1836.895 where: short stacking energy: -781.610 Base-Backbone interact. energy: -1.423 local terms energy: -813.963450 where: bonds (distance) C4'-P energy: -144.219 bonds (distance) P-C4' energy: -153.806 flat angles C4'-P-C4' energy: -176.158 flat angles P-C4'-P energy: -108.075 tors. eta vs tors. theta energy: -231.705 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2659.847919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.847919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.364302 (E_RNA) where: Base-Base interactions energy: -1837.005 where: short stacking energy: -774.602 Base-Backbone interact. energy: -3.846 local terms energy: -820.513232 where: bonds (distance) C4'-P energy: -145.483 bonds (distance) P-C4' energy: -143.732 flat angles C4'-P-C4' energy: -174.184 flat angles P-C4'-P energy: -122.061 tors. eta vs tors. theta energy: -235.054 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2604.656112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.656112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.201460 (E_RNA) where: Base-Base interactions energy: -1806.813 where: short stacking energy: -798.536 Base-Backbone interact. energy: -0.128 local terms energy: -801.260589 where: bonds (distance) C4'-P energy: -149.429 bonds (distance) P-C4' energy: -139.783 flat angles C4'-P-C4' energy: -161.297 flat angles P-C4'-P energy: -105.005 tors. eta vs tors. theta energy: -245.747 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2436.752072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.991902 (E_RNA) where: Base-Base interactions energy: -1711.182 where: short stacking energy: -709.859 Base-Backbone interact. energy: -4.246 local terms energy: -725.563711 where: bonds (distance) C4'-P energy: -124.845 bonds (distance) P-C4' energy: -134.805 flat angles C4'-P-C4' energy: -150.734 flat angles P-C4'-P energy: -105.069 tors. eta vs tors. theta energy: -210.110 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2295.824097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.824097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.960590 (E_RNA) where: Base-Base interactions energy: -1589.577 where: short stacking energy: -660.598 Base-Backbone interact. energy: 2.245 local terms energy: -711.628771 where: bonds (distance) C4'-P energy: -123.444 bonds (distance) P-C4' energy: -141.622 flat angles C4'-P-C4' energy: -154.969 flat angles P-C4'-P energy: -106.739 tors. eta vs tors. theta energy: -184.854 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2186.951071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.951071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.862947 (E_RNA) where: Base-Base interactions energy: -1528.279 where: short stacking energy: -638.035 Base-Backbone interact. energy: -1.176 local terms energy: -663.407638 where: bonds (distance) C4'-P energy: -116.907 bonds (distance) P-C4' energy: -141.315 flat angles C4'-P-C4' energy: -145.546 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -176.521 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2135.482890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.482890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.169110 (E_RNA) where: Base-Base interactions energy: -1516.206 where: short stacking energy: -618.014 Base-Backbone interact. energy: -0.429 local terms energy: -623.534199 where: bonds (distance) C4'-P energy: -107.422 bonds (distance) P-C4' energy: -122.115 flat angles C4'-P-C4' energy: -135.373 flat angles P-C4'-P energy: -84.124 tors. eta vs tors. theta energy: -174.500 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1999.956646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.956646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.077354 (E_RNA) where: Base-Base interactions energy: -1414.931 where: short stacking energy: -564.662 Base-Backbone interact. energy: 2.167 local terms energy: -596.313328 where: bonds (distance) C4'-P energy: -113.283 bonds (distance) P-C4' energy: -108.992 flat angles C4'-P-C4' energy: -146.598 flat angles P-C4'-P energy: -72.965 tors. eta vs tors. theta energy: -154.475 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1894.861104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.861104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.641009 (E_RNA) where: Base-Base interactions energy: -1306.755 where: short stacking energy: -522.272 Base-Backbone interact. energy: -1.485 local terms energy: -592.401348 where: bonds (distance) C4'-P energy: -128.814 bonds (distance) P-C4' energy: -124.967 flat angles C4'-P-C4' energy: -132.133 flat angles P-C4'-P energy: -72.293 tors. eta vs tors. theta energy: -134.194 Dist. restrs. and SS energy: 5.780 (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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2746.480953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.480953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.933844 (E_RNA) where: Base-Base interactions energy: -1881.320 where: short stacking energy: -808.932 Base-Backbone interact. energy: -5.989 local terms energy: -863.624200 where: bonds (distance) C4'-P energy: -163.367 bonds (distance) P-C4' energy: -164.212 flat angles C4'-P-C4' energy: -183.745 flat angles P-C4'-P energy: -117.912 tors. eta vs tors. theta energy: -234.388 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2656.969565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.969565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.020387 (E_RNA) where: Base-Base interactions energy: -1846.046 where: short stacking energy: -797.636 Base-Backbone interact. energy: -2.044 local terms energy: -813.930532 where: bonds (distance) C4'-P energy: -135.160 bonds (distance) P-C4' energy: -143.321 flat angles C4'-P-C4' energy: -166.171 flat angles P-C4'-P energy: -121.195 tors. eta vs tors. theta energy: -248.083 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2612.467773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.467773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.480808 (E_RNA) where: Base-Base interactions energy: -1808.251 where: short stacking energy: -750.451 Base-Backbone interact. energy: -1.321 local terms energy: -804.908885 where: bonds (distance) C4'-P energy: -142.007 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -168.749 flat angles P-C4'-P energy: -123.803 tors. eta vs tors. theta energy: -232.320 Dist. restrs. and SS energy: 2.013 (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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2535.227114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.227114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.774153 (E_RNA) where: Base-Base interactions energy: -1736.787 where: short stacking energy: -748.997 Base-Backbone interact. energy: -2.766 local terms energy: -800.221216 where: bonds (distance) C4'-P energy: -163.088 bonds (distance) P-C4' energy: -134.328 flat angles C4'-P-C4' energy: -170.251 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -235.948 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2417.339918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.339918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.523869 (E_RNA) where: Base-Base interactions energy: -1692.382 where: short stacking energy: -689.741 Base-Backbone interact. energy: -1.946 local terms energy: -726.196216 where: bonds (distance) C4'-P energy: -141.634 bonds (distance) P-C4' energy: -123.776 flat angles C4'-P-C4' energy: -163.147 flat angles P-C4'-P energy: -112.910 tors. eta vs tors. theta energy: -184.730 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2358.672234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.672234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.948096 (E_RNA) where: Base-Base interactions energy: -1643.398 where: short stacking energy: -668.096 Base-Backbone interact. energy: 1.660 local terms energy: -720.209827 where: bonds (distance) C4'-P energy: -125.681 bonds (distance) P-C4' energy: -143.391 flat angles C4'-P-C4' energy: -157.131 flat angles P-C4'-P energy: -94.137 tors. eta vs tors. theta energy: -199.871 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2198.649572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.649572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.740306 (E_RNA) where: Base-Base interactions energy: -1554.618 where: short stacking energy: -624.363 Base-Backbone interact. energy: 1.219 local terms energy: -652.340804 where: bonds (distance) C4'-P energy: -109.842 bonds (distance) P-C4' energy: -116.793 flat angles C4'-P-C4' energy: -157.344 flat angles P-C4'-P energy: -95.081 tors. eta vs tors. theta energy: -173.280 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2143.920180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.190194 (E_RNA) where: Base-Base interactions energy: -1499.079 where: short stacking energy: -602.987 Base-Backbone interact. energy: -2.237 local terms energy: -645.874136 where: bonds (distance) C4'-P energy: -110.446 bonds (distance) P-C4' energy: -147.269 flat angles C4'-P-C4' energy: -143.343 flat angles P-C4'-P energy: -83.284 tors. eta vs tors. theta energy: -161.533 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -2011.242705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.003339 (E_RNA) where: Base-Base interactions energy: -1419.422 where: short stacking energy: -556.594 Base-Backbone interact. energy: 2.147 local terms energy: -597.728379 where: bonds (distance) C4'-P energy: -124.472 bonds (distance) P-C4' energy: -116.760 flat angles C4'-P-C4' energy: -123.305 flat angles P-C4'-P energy: -91.428 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1932.077846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.077846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.161213 (E_RNA) where: Base-Base interactions energy: -1350.094 where: short stacking energy: -521.862 Base-Backbone interact. energy: 5.010 local terms energy: -591.077722 where: bonds (distance) C4'-P energy: -98.081 bonds (distance) P-C4' energy: -130.148 flat angles C4'-P-C4' energy: -129.987 flat angles P-C4'-P energy: -89.149 tors. eta vs tors. theta energy: -143.713 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2741.992228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.992228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.031562 (E_RNA) where: Base-Base interactions energy: -1889.456 where: short stacking energy: -806.039 Base-Backbone interact. energy: -1.561 local terms energy: -855.014384 where: bonds (distance) C4'-P energy: -147.869 bonds (distance) P-C4' energy: -148.224 flat angles C4'-P-C4' energy: -187.090 flat angles P-C4'-P energy: -126.052 tors. eta vs tors. theta energy: -245.781 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2688.516657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.516657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.161814 (E_RNA) where: Base-Base interactions energy: -1891.068 where: short stacking energy: -807.255 Base-Backbone interact. energy: -2.114 local terms energy: -798.980502 where: bonds (distance) C4'-P energy: -135.280 bonds (distance) P-C4' energy: -138.503 flat angles C4'-P-C4' energy: -188.525 flat angles P-C4'-P energy: -95.475 tors. eta vs tors. theta energy: -241.197 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2626.353797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.353797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.604241 (E_RNA) where: Base-Base interactions energy: -1804.527 where: short stacking energy: -751.910 Base-Backbone interact. energy: -3.163 local terms energy: -820.914539 where: bonds (distance) C4'-P energy: -145.950 bonds (distance) P-C4' energy: -145.331 flat angles C4'-P-C4' energy: -173.479 flat angles P-C4'-P energy: -125.374 tors. eta vs tors. theta energy: -230.781 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2495.723663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.723663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.113229 (E_RNA) where: Base-Base interactions energy: -1734.207 where: short stacking energy: -744.598 Base-Backbone interact. energy: -3.250 local terms energy: -762.655778 where: bonds (distance) C4'-P energy: -130.624 bonds (distance) P-C4' energy: -130.958 flat angles C4'-P-C4' energy: -167.098 flat angles P-C4'-P energy: -109.132 tors. eta vs tors. theta energy: -224.844 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2453.966205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.966205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.102358 (E_RNA) where: Base-Base interactions energy: -1681.701 where: short stacking energy: -708.575 Base-Backbone interact. energy: -1.539 local terms energy: -773.862472 where: bonds (distance) C4'-P energy: -139.521 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -159.202 flat angles P-C4'-P energy: -112.997 tors. eta vs tors. theta energy: -219.113 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2332.924967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.924967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.549459 (E_RNA) where: Base-Base interactions energy: -1621.076 where: short stacking energy: -680.485 Base-Backbone interact. energy: -2.350 local terms energy: -713.123876 where: bonds (distance) C4'-P energy: -145.932 bonds (distance) P-C4' energy: -131.086 flat angles C4'-P-C4' energy: -146.685 flat angles P-C4'-P energy: -98.783 tors. eta vs tors. theta energy: -190.638 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2277.381676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.381676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.093778 (E_RNA) where: Base-Base interactions energy: -1579.021 where: short stacking energy: -663.039 Base-Backbone interact. energy: -2.195 local terms energy: -698.877993 where: bonds (distance) C4'-P energy: -142.938 bonds (distance) P-C4' energy: -139.728 flat angles C4'-P-C4' energy: -144.029 flat angles P-C4'-P energy: -89.114 tors. eta vs tors. theta energy: -183.069 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2118.300247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.300247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.748652 (E_RNA) where: Base-Base interactions energy: -1488.853 where: short stacking energy: -602.191 Base-Backbone interact. energy: -1.995 local terms energy: -630.901344 where: bonds (distance) C4'-P energy: -125.214 bonds (distance) P-C4' energy: -136.980 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -81.736 tors. eta vs tors. theta energy: -160.524 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1978.241558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.241558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.866624 (E_RNA) where: Base-Base interactions energy: -1346.362 where: short stacking energy: -558.584 Base-Backbone interact. energy: 2.728 local terms energy: -639.232507 where: bonds (distance) C4'-P energy: -142.805 bonds (distance) P-C4' energy: -134.576 flat angles C4'-P-C4' energy: -138.927 flat angles P-C4'-P energy: -83.685 tors. eta vs tors. theta energy: -139.239 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1927.890817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.890817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.509315 (E_RNA) where: Base-Base interactions energy: -1336.390 where: short stacking energy: -552.525 Base-Backbone interact. energy: -0.836 local terms energy: -601.283318 where: bonds (distance) C4'-P energy: -127.432 bonds (distance) P-C4' energy: -100.677 flat angles C4'-P-C4' energy: -135.106 flat angles P-C4'-P energy: -93.987 tors. eta vs tors. theta energy: -144.081 Dist. restrs. and SS energy: 10.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2758.168776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.168776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.484421 (E_RNA) where: Base-Base interactions energy: -1902.594 where: short stacking energy: -813.066 Base-Backbone interact. energy: -4.731 local terms energy: -856.159643 where: bonds (distance) C4'-P energy: -156.255 bonds (distance) P-C4' energy: -152.454 flat angles C4'-P-C4' energy: -178.247 flat angles P-C4'-P energy: -120.844 tors. eta vs tors. theta energy: -248.360 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2686.666727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.666727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.871979 (E_RNA) where: Base-Base interactions energy: -1887.858 where: short stacking energy: -795.859 Base-Backbone interact. energy: -4.732 local terms energy: -798.281570 where: bonds (distance) C4'-P energy: -134.659 bonds (distance) P-C4' energy: -129.611 flat angles C4'-P-C4' energy: -175.911 flat angles P-C4'-P energy: -120.176 tors. eta vs tors. theta energy: -237.924 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2611.894134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.927550 (E_RNA) where: Base-Base interactions energy: -1814.882 where: short stacking energy: -764.450 Base-Backbone interact. energy: 3.589 local terms energy: -802.634702 where: bonds (distance) C4'-P energy: -132.355 bonds (distance) P-C4' energy: -152.080 flat angles C4'-P-C4' energy: -179.802 flat angles P-C4'-P energy: -113.885 tors. eta vs tors. theta energy: -224.512 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2492.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.323466 (E_RNA) where: Base-Base interactions energy: -1706.158 where: short stacking energy: -753.512 Base-Backbone interact. energy: -1.544 local terms energy: -790.621277 where: bonds (distance) C4'-P energy: -139.171 bonds (distance) P-C4' energy: -150.864 flat angles C4'-P-C4' energy: -170.107 flat angles P-C4'-P energy: -101.761 tors. eta vs tors. theta energy: -228.718 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2433.372732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.372732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.841577 (E_RNA) where: Base-Base interactions energy: -1706.250 where: short stacking energy: -734.373 Base-Backbone interact. energy: -3.746 local terms energy: -727.845516 where: bonds (distance) C4'-P energy: -134.864 bonds (distance) P-C4' energy: -121.489 flat angles C4'-P-C4' energy: -155.343 flat angles P-C4'-P energy: -111.623 tors. eta vs tors. theta energy: -204.527 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2320.129363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.129363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.597518 (E_RNA) where: Base-Base interactions energy: -1620.485 where: short stacking energy: -684.607 Base-Backbone interact. energy: -2.246 local terms energy: -701.867175 where: bonds (distance) C4'-P energy: -115.280 bonds (distance) P-C4' energy: -140.223 flat angles C4'-P-C4' energy: -159.073 flat angles P-C4'-P energy: -86.523 tors. eta vs tors. theta energy: -200.769 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2219.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.107193 (E_RNA) where: Base-Base interactions energy: -1551.523 where: short stacking energy: -631.983 Base-Backbone interact. energy: -4.688 local terms energy: -664.896207 where: bonds (distance) C4'-P energy: -115.336 bonds (distance) P-C4' energy: -129.966 flat angles C4'-P-C4' energy: -144.074 flat angles P-C4'-P energy: -100.655 tors. eta vs tors. theta energy: -174.867 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2103.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.340300 (E_RNA) where: Base-Base interactions energy: -1464.870 where: short stacking energy: -597.644 Base-Backbone interact. energy: 2.770 local terms energy: -645.239774 where: bonds (distance) C4'-P energy: -117.894 bonds (distance) P-C4' energy: -124.633 flat angles C4'-P-C4' energy: -136.756 flat angles P-C4'-P energy: -87.434 tors. eta vs tors. theta energy: -178.522 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1975.194406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.194406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.826054 (E_RNA) where: Base-Base interactions energy: -1389.252 where: short stacking energy: -542.845 Base-Backbone interact. energy: -2.837 local terms energy: -589.737309 where: bonds (distance) C4'-P energy: -126.642 bonds (distance) P-C4' energy: -105.744 flat angles C4'-P-C4' energy: -119.244 flat angles P-C4'-P energy: -85.193 tors. eta vs tors. theta energy: -152.914 Dist. restrs. and SS energy: 6.632 (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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1952.605884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.605884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.556872 (E_RNA) where: Base-Base interactions energy: -1374.706 where: short stacking energy: -532.854 Base-Backbone interact. energy: 0.435 local terms energy: -583.286329 where: bonds (distance) C4'-P energy: -127.562 bonds (distance) P-C4' energy: -84.629 flat angles C4'-P-C4' energy: -151.909 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -151.995 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2731.877410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.877410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.036058 (E_RNA) where: Base-Base interactions energy: -1906.977 where: short stacking energy: -812.378 Base-Backbone interact. energy: -3.469 local terms energy: -823.589800 where: bonds (distance) C4'-P energy: -160.634 bonds (distance) P-C4' energy: -152.899 flat angles C4'-P-C4' energy: -172.934 flat angles P-C4'-P energy: -103.015 tors. eta vs tors. theta energy: -234.108 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2680.713264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.713264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.134543 (E_RNA) where: Base-Base interactions energy: -1861.245 where: short stacking energy: -781.895 Base-Backbone interact. energy: -1.554 local terms energy: -820.335221 where: bonds (distance) C4'-P energy: -148.559 bonds (distance) P-C4' energy: -149.983 flat angles C4'-P-C4' energy: -174.593 flat angles P-C4'-P energy: -113.021 tors. eta vs tors. theta energy: -234.179 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2634.932573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.932573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.827011 (E_RNA) where: Base-Base interactions energy: -1825.590 where: short stacking energy: -785.301 Base-Backbone interact. energy: -2.491 local terms energy: -813.745858 where: bonds (distance) C4'-P energy: -138.045 bonds (distance) P-C4' energy: -150.186 flat angles C4'-P-C4' energy: -171.181 flat angles P-C4'-P energy: -116.241 tors. eta vs tors. theta energy: -238.093 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2522.742713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.742713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.934612 (E_RNA) where: Base-Base interactions energy: -1731.821 where: short stacking energy: -751.798 Base-Backbone interact. energy: 0.262 local terms energy: -793.375389 where: bonds (distance) C4'-P energy: -142.712 bonds (distance) P-C4' energy: -155.973 flat angles C4'-P-C4' energy: -172.670 flat angles P-C4'-P energy: -106.263 tors. eta vs tors. theta energy: -215.759 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: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2430.371597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.371597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.382326 (E_RNA) where: Base-Base interactions energy: -1703.340 where: short stacking energy: -704.211 Base-Backbone interact. energy: -4.742 local terms energy: -728.300427 where: bonds (distance) C4'-P energy: -127.923 bonds (distance) P-C4' energy: -137.479 flat angles C4'-P-C4' energy: -164.178 flat angles P-C4'-P energy: -103.606 tors. eta vs tors. theta energy: -195.114 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2366.121714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.881528 (E_RNA) where: Base-Base interactions energy: -1647.419 where: short stacking energy: -710.544 Base-Backbone interact. energy: -1.710 local terms energy: -721.752442 where: bonds (distance) C4'-P energy: -116.193 bonds (distance) P-C4' energy: -117.412 flat angles C4'-P-C4' energy: -171.833 flat angles P-C4'-P energy: -116.430 tors. eta vs tors. theta energy: -199.884 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2167.765697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.765697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.947886 (E_RNA) where: Base-Base interactions energy: -1550.915 where: short stacking energy: -629.642 Base-Backbone interact. energy: -3.715 local terms energy: -615.317222 where: bonds (distance) C4'-P energy: -104.580 bonds (distance) P-C4' energy: -121.719 flat angles C4'-P-C4' energy: -145.114 flat angles P-C4'-P energy: -78.416 tors. eta vs tors. theta energy: -165.488 Dist. restrs. and SS energy: 2.182 (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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2160.571942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.571942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.480736 (E_RNA) where: Base-Base interactions energy: -1539.872 where: short stacking energy: -637.447 Base-Backbone interact. energy: 1.589 local terms energy: -628.198094 where: bonds (distance) C4'-P energy: -89.126 bonds (distance) P-C4' energy: -133.289 flat angles C4'-P-C4' energy: -133.557 flat angles P-C4'-P energy: -85.830 tors. eta vs tors. theta energy: -186.397 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1984.363586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.363586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.277936 (E_RNA) where: Base-Base interactions energy: -1373.756 where: short stacking energy: -553.825 Base-Backbone interact. energy: 4.609 local terms energy: -625.130188 where: bonds (distance) C4'-P energy: -118.930 bonds (distance) P-C4' energy: -130.935 flat angles C4'-P-C4' energy: -140.910 flat angles P-C4'-P energy: -93.751 tors. eta vs tors. theta energy: -140.603 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1928.147592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.147592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.813499 (E_RNA) where: Base-Base interactions energy: -1389.085 where: short stacking energy: -530.895 Base-Backbone interact. energy: -3.912 local terms energy: -541.816468 where: bonds (distance) C4'-P energy: -100.730 bonds (distance) P-C4' energy: -117.394 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -127.217 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2729.260586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.260586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.757458 (E_RNA) where: Base-Base interactions energy: -1892.660 where: short stacking energy: -798.864 Base-Backbone interact. energy: -5.514 local terms energy: -833.583629 where: bonds (distance) C4'-P energy: -151.684 bonds (distance) P-C4' energy: -157.499 flat angles C4'-P-C4' energy: -174.775 flat angles P-C4'-P energy: -118.479 tors. eta vs tors. theta energy: -231.147 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2664.368589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.368589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.428107 (E_RNA) where: Base-Base interactions energy: -1834.243 where: short stacking energy: -799.667 Base-Backbone interact. energy: -3.770 local terms energy: -829.415149 where: bonds (distance) C4'-P energy: -159.836 bonds (distance) P-C4' energy: -154.604 flat angles C4'-P-C4' energy: -163.209 flat angles P-C4'-P energy: -125.999 tors. eta vs tors. theta energy: -225.768 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2646.962543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.962543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.230353 (E_RNA) where: Base-Base interactions energy: -1830.344 where: short stacking energy: -771.477 Base-Backbone interact. energy: -2.018 local terms energy: -817.868218 where: bonds (distance) C4'-P energy: -155.151 bonds (distance) P-C4' energy: -134.763 flat angles C4'-P-C4' energy: -170.860 flat angles P-C4'-P energy: -123.688 tors. eta vs tors. theta energy: -233.405 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2478.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.891216 (E_RNA) where: Base-Base interactions energy: -1720.129 where: short stacking energy: -746.799 Base-Backbone interact. energy: -4.174 local terms energy: -758.587425 where: bonds (distance) C4'-P energy: -125.567 bonds (distance) P-C4' energy: -136.004 flat angles C4'-P-C4' energy: -146.597 flat angles P-C4'-P energy: -115.104 tors. eta vs tors. theta energy: -235.315 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2391.284074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.284074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.411366 (E_RNA) where: Base-Base interactions energy: -1669.558 where: short stacking energy: -687.762 Base-Backbone interact. energy: -0.648 local terms energy: -728.204942 where: bonds (distance) C4'-P energy: -123.581 bonds (distance) P-C4' energy: -123.592 flat angles C4'-P-C4' energy: -164.274 flat angles P-C4'-P energy: -120.123 tors. eta vs tors. theta energy: -196.635 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2324.454045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.454045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.698700 (E_RNA) where: Base-Base interactions energy: -1593.733 where: short stacking energy: -701.071 Base-Backbone interact. energy: 1.276 local terms energy: -739.241721 where: bonds (distance) C4'-P energy: -147.748 bonds (distance) P-C4' energy: -119.460 flat angles C4'-P-C4' energy: -167.772 flat angles P-C4'-P energy: -107.020 tors. eta vs tors. theta energy: -197.241 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2189.946450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.946450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.164288 (E_RNA) where: Base-Base interactions energy: -1555.751 where: short stacking energy: -632.943 Base-Backbone interact. energy: 4.955 local terms energy: -643.369039 where: bonds (distance) C4'-P energy: -107.768 bonds (distance) P-C4' energy: -128.602 flat angles C4'-P-C4' energy: -141.832 flat angles P-C4'-P energy: -82.377 tors. eta vs tors. theta energy: -182.790 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2184.613879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.613879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.375741 (E_RNA) where: Base-Base interactions energy: -1542.576 where: short stacking energy: -631.995 Base-Backbone interact. energy: -2.402 local terms energy: -644.397514 where: bonds (distance) C4'-P energy: -121.261 bonds (distance) P-C4' energy: -120.425 flat angles C4'-P-C4' energy: -145.114 flat angles P-C4'-P energy: -88.792 tors. eta vs tors. theta energy: -168.805 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1926.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.179275 (E_RNA) where: Base-Base interactions energy: -1329.960 where: short stacking energy: -508.573 Base-Backbone interact. energy: -1.729 local terms energy: -603.490306 where: bonds (distance) C4'-P energy: -121.010 bonds (distance) P-C4' energy: -130.862 flat angles C4'-P-C4' energy: -128.827 flat angles P-C4'-P energy: -77.391 tors. eta vs tors. theta energy: -145.399 Dist. restrs. and SS energy: 8.325 (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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1900.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.143819 (E_RNA) where: Base-Base interactions energy: -1368.653 where: short stacking energy: -526.591 Base-Backbone interact. energy: 0.811 local terms energy: -541.301721 where: bonds (distance) C4'-P energy: -88.190 bonds (distance) P-C4' energy: -124.161 flat angles C4'-P-C4' energy: -126.053 flat angles P-C4'-P energy: -73.435 tors. eta vs tors. theta energy: -129.464 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2751.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.506747 (E_RNA) where: Base-Base interactions energy: -1892.727 where: short stacking energy: -801.604 Base-Backbone interact. energy: -3.425 local terms energy: -857.355093 where: bonds (distance) C4'-P energy: -142.787 bonds (distance) P-C4' energy: -161.360 flat angles C4'-P-C4' energy: -180.274 flat angles P-C4'-P energy: -133.491 tors. eta vs tors. theta energy: -239.443 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2669.679591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.679591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.413721 (E_RNA) where: Base-Base interactions energy: -1842.106 where: short stacking energy: -764.932 Base-Backbone interact. energy: 1.260 local terms energy: -831.567232 where: bonds (distance) C4'-P energy: -145.920 bonds (distance) P-C4' energy: -167.521 flat angles C4'-P-C4' energy: -176.033 flat angles P-C4'-P energy: -111.939 tors. eta vs tors. theta energy: -230.154 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: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2606.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.367584 (E_RNA) where: Base-Base interactions energy: -1802.782 where: short stacking energy: -749.940 Base-Backbone interact. energy: -2.244 local terms energy: -805.341826 where: bonds (distance) C4'-P energy: -130.661 bonds (distance) P-C4' energy: -160.747 flat angles C4'-P-C4' energy: -170.004 flat angles P-C4'-P energy: -119.679 tors. eta vs tors. theta energy: -224.252 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2481.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.110071 (E_RNA) where: Base-Base interactions energy: -1701.644 where: short stacking energy: -747.606 Base-Backbone interact. energy: -4.132 local terms energy: -779.334507 where: bonds (distance) C4'-P energy: -146.071 bonds (distance) P-C4' energy: -126.279 flat angles C4'-P-C4' energy: -166.326 flat angles P-C4'-P energy: -116.308 tors. eta vs tors. theta energy: -224.350 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2375.165977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.165977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.414860 (E_RNA) where: Base-Base interactions energy: -1659.978 where: short stacking energy: -656.791 Base-Backbone interact. energy: -4.410 local terms energy: -717.026715 where: bonds (distance) C4'-P energy: -133.567 bonds (distance) P-C4' energy: -129.813 flat angles C4'-P-C4' energy: -163.428 flat angles P-C4'-P energy: -105.059 tors. eta vs tors. theta energy: -185.160 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2317.275813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.275813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.943171 (E_RNA) where: Base-Base interactions energy: -1593.342 where: short stacking energy: -659.365 Base-Backbone interact. energy: -1.564 local terms energy: -726.037814 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -149.525 flat angles C4'-P-C4' energy: -157.683 flat angles P-C4'-P energy: -95.412 tors. eta vs tors. theta energy: -193.983 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2203.941729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.941729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.205878 (E_RNA) where: Base-Base interactions energy: -1565.011 where: short stacking energy: -655.200 Base-Backbone interact. energy: 6.490 local terms energy: -649.684459 where: bonds (distance) C4'-P energy: -114.859 bonds (distance) P-C4' energy: -138.317 flat angles C4'-P-C4' energy: -139.651 flat angles P-C4'-P energy: -81.559 tors. eta vs tors. theta energy: -175.298 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2130.102689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.102689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.406921 (E_RNA) where: Base-Base interactions energy: -1458.543 where: short stacking energy: -592.821 Base-Backbone interact. energy: 6.160 local terms energy: -685.024750 where: bonds (distance) C4'-P energy: -136.136 bonds (distance) P-C4' energy: -130.043 flat angles C4'-P-C4' energy: -152.784 flat angles P-C4'-P energy: -99.583 tors. eta vs tors. theta energy: -166.477 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1968.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.278060 (E_RNA) where: Base-Base interactions energy: -1408.241 where: short stacking energy: -550.986 Base-Backbone interact. energy: 2.376 local terms energy: -566.412871 where: bonds (distance) C4'-P energy: -95.726 bonds (distance) P-C4' energy: -122.703 flat angles C4'-P-C4' energy: -136.058 flat angles P-C4'-P energy: -73.017 tors. eta vs tors. theta energy: -138.909 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1902.830852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.830852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.990447 (E_RNA) where: Base-Base interactions energy: -1351.471 where: short stacking energy: -547.144 Base-Backbone interact. energy: 3.236 local terms energy: -563.754638 where: bonds (distance) C4'-P energy: -112.664 bonds (distance) P-C4' energy: -105.200 flat angles C4'-P-C4' energy: -128.994 flat angles P-C4'-P energy: -74.447 tors. eta vs tors. theta energy: -142.449 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2754.199152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.199152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.062968 (E_RNA) where: Base-Base interactions energy: -1935.171 where: short stacking energy: -818.813 Base-Backbone interact. energy: -3.836 local terms energy: -818.055812 where: bonds (distance) C4'-P energy: -138.884 bonds (distance) P-C4' energy: -138.587 flat angles C4'-P-C4' energy: -179.919 flat angles P-C4'-P energy: -117.142 tors. eta vs tors. theta energy: -243.524 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2661.318931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.318931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.379564 (E_RNA) where: Base-Base interactions energy: -1843.415 where: short stacking energy: -790.303 Base-Backbone interact. energy: -3.744 local terms energy: -816.220652 where: bonds (distance) C4'-P energy: -149.143 bonds (distance) P-C4' energy: -155.371 flat angles C4'-P-C4' energy: -170.197 flat angles P-C4'-P energy: -105.259 tors. eta vs tors. theta energy: -236.250 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2588.928731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.928731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.190850 (E_RNA) where: Base-Base interactions energy: -1811.287 where: short stacking energy: -766.321 Base-Backbone interact. energy: -1.283 local terms energy: -779.620523 where: bonds (distance) C4'-P energy: -150.622 bonds (distance) P-C4' energy: -129.386 flat angles C4'-P-C4' energy: -166.204 flat angles P-C4'-P energy: -105.747 tors. eta vs tors. theta energy: -227.662 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2482.598053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.598053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.905754 (E_RNA) where: Base-Base interactions energy: -1703.390 where: short stacking energy: -721.965 Base-Backbone interact. energy: -1.443 local terms energy: -781.073143 where: bonds (distance) C4'-P energy: -139.279 bonds (distance) P-C4' energy: -139.772 flat angles C4'-P-C4' energy: -167.832 flat angles P-C4'-P energy: -110.596 tors. eta vs tors. theta energy: -223.594 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2379.037629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.037629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.259149 (E_RNA) where: Base-Base interactions energy: -1664.616 where: short stacking energy: -675.952 Base-Backbone interact. energy: -1.767 local terms energy: -722.876072 where: bonds (distance) C4'-P energy: -130.554 bonds (distance) P-C4' energy: -142.656 flat angles C4'-P-C4' energy: -164.457 flat angles P-C4'-P energy: -93.860 tors. eta vs tors. theta energy: -191.349 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2314.824793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.824793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.902412 (E_RNA) where: Base-Base interactions energy: -1615.330 where: short stacking energy: -667.479 Base-Backbone interact. energy: -4.016 local terms energy: -698.556182 where: bonds (distance) C4'-P energy: -127.124 bonds (distance) P-C4' energy: -130.109 flat angles C4'-P-C4' energy: -144.625 flat angles P-C4'-P energy: -99.204 tors. eta vs tors. theta energy: -197.494 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2267.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.956495 (E_RNA) where: Base-Base interactions energy: -1573.074 where: short stacking energy: -646.568 Base-Backbone interact. energy: 2.619 local terms energy: -700.501348 where: bonds (distance) C4'-P energy: -129.559 bonds (distance) P-C4' energy: -133.126 flat angles C4'-P-C4' energy: -142.108 flat angles P-C4'-P energy: -103.433 tors. eta vs tors. theta energy: -192.276 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2132.578319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.578319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.698185 (E_RNA) where: Base-Base interactions energy: -1483.661 where: short stacking energy: -615.328 Base-Backbone interact. energy: 3.652 local terms energy: -657.688759 where: bonds (distance) C4'-P energy: -124.246 bonds (distance) P-C4' energy: -127.759 flat angles C4'-P-C4' energy: -154.322 flat angles P-C4'-P energy: -78.361 tors. eta vs tors. theta energy: -173.000 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2024.567210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.567210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.505845 (E_RNA) where: Base-Base interactions energy: -1404.197 where: short stacking energy: -587.245 Base-Backbone interact. energy: -1.208 local terms energy: -624.100499 where: bonds (distance) C4'-P energy: -116.408 bonds (distance) P-C4' energy: -121.746 flat angles C4'-P-C4' energy: -128.555 flat angles P-C4'-P energy: -94.671 tors. eta vs tors. theta energy: -162.722 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1936.063908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.063908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.616742 (E_RNA) where: Base-Base interactions energy: -1360.889 where: short stacking energy: -537.743 Base-Backbone interact. energy: -0.065 local terms energy: -588.662036 where: bonds (distance) C4'-P energy: -104.402 bonds (distance) P-C4' energy: -145.733 flat angles C4'-P-C4' energy: -123.881 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -153.048 Dist. restrs. and SS energy: 13.553 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2780.527412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.527412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.601460 (E_RNA) where: Base-Base interactions energy: -1928.800 where: short stacking energy: -828.519 Base-Backbone interact. energy: -3.557 local terms energy: -851.244602 where: bonds (distance) C4'-P energy: -152.824 bonds (distance) P-C4' energy: -153.513 flat angles C4'-P-C4' energy: -174.805 flat angles P-C4'-P energy: -122.420 tors. eta vs tors. theta energy: -247.682 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2687.607463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.607463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.564423 (E_RNA) where: Base-Base interactions energy: -1867.865 where: short stacking energy: -810.631 Base-Backbone interact. energy: -4.404 local terms energy: -818.294562 where: bonds (distance) C4'-P energy: -130.984 bonds (distance) P-C4' energy: -155.297 flat angles C4'-P-C4' energy: -167.110 flat angles P-C4'-P energy: -131.138 tors. eta vs tors. theta energy: -233.766 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2634.341009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.341009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.285555 (E_RNA) where: Base-Base interactions energy: -1862.367 where: short stacking energy: -778.233 Base-Backbone interact. energy: -1.124 local terms energy: -773.794524 where: bonds (distance) C4'-P energy: -133.870 bonds (distance) P-C4' energy: -136.398 flat angles C4'-P-C4' energy: -162.238 flat angles P-C4'-P energy: -111.987 tors. eta vs tors. theta energy: -229.301 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2500.617319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.617319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.669027 (E_RNA) where: Base-Base interactions energy: -1732.252 where: short stacking energy: -749.395 Base-Backbone interact. energy: -1.177 local terms energy: -769.239583 where: bonds (distance) C4'-P energy: -136.377 bonds (distance) P-C4' energy: -142.554 flat angles C4'-P-C4' energy: -172.455 flat angles P-C4'-P energy: -93.455 tors. eta vs tors. theta energy: -224.398 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2424.590754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.590754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.103844 (E_RNA) where: Base-Base interactions energy: -1690.138 where: short stacking energy: -703.370 Base-Backbone interact. energy: -1.992 local terms energy: -736.974419 where: bonds (distance) C4'-P energy: -123.850 bonds (distance) P-C4' energy: -128.652 flat angles C4'-P-C4' energy: -166.637 flat angles P-C4'-P energy: -103.432 tors. eta vs tors. theta energy: -214.404 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: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2318.545528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.545528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.424286 (E_RNA) where: Base-Base interactions energy: -1631.702 where: short stacking energy: -684.743 Base-Backbone interact. energy: 4.468 local terms energy: -695.190038 where: bonds (distance) C4'-P energy: -101.351 bonds (distance) P-C4' energy: -142.973 flat angles C4'-P-C4' energy: -147.560 flat angles P-C4'-P energy: -105.837 tors. eta vs tors. theta energy: -197.468 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2205.359818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.359818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.209225 (E_RNA) where: Base-Base interactions energy: -1514.382 where: short stacking energy: -642.296 Base-Backbone interact. energy: -0.317 local terms energy: -694.509303 where: bonds (distance) C4'-P energy: -125.765 bonds (distance) P-C4' energy: -145.746 flat angles C4'-P-C4' energy: -149.079 flat angles P-C4'-P energy: -96.717 tors. eta vs tors. theta energy: -177.202 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2117.707193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.707193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.590293 (E_RNA) where: Base-Base interactions energy: -1505.711 where: short stacking energy: -594.055 Base-Backbone interact. energy: 0.048 local terms energy: -614.927192 where: bonds (distance) C4'-P energy: -132.849 bonds (distance) P-C4' energy: -115.951 flat angles C4'-P-C4' energy: -137.607 flat angles P-C4'-P energy: -68.456 tors. eta vs tors. theta energy: -160.065 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -2005.170050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.170050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.189828 (E_RNA) where: Base-Base interactions energy: -1392.446 where: short stacking energy: -557.161 Base-Backbone interact. energy: 0.711 local terms energy: -618.455497 where: bonds (distance) C4'-P energy: -114.608 bonds (distance) P-C4' energy: -119.905 flat angles C4'-P-C4' energy: -143.915 flat angles P-C4'-P energy: -101.910 tors. eta vs tors. theta energy: -138.118 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1905.013031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.013031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.840558 (E_RNA) where: Base-Base interactions energy: -1312.520 where: short stacking energy: -520.940 Base-Backbone interact. energy: 3.352 local terms energy: -602.672575 where: bonds (distance) C4'-P energy: -138.472 bonds (distance) P-C4' energy: -130.404 flat angles C4'-P-C4' energy: -114.261 flat angles P-C4'-P energy: -82.707 tors. eta vs tors. theta energy: -136.829 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2767.733711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.733711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.946801 (E_RNA) where: Base-Base interactions energy: -1904.664 where: short stacking energy: -822.111 Base-Backbone interact. energy: -5.089 local terms energy: -862.192926 where: bonds (distance) C4'-P energy: -158.288 bonds (distance) P-C4' energy: -156.531 flat angles C4'-P-C4' energy: -182.530 flat angles P-C4'-P energy: -126.556 tors. eta vs tors. theta energy: -238.288 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: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2710.835114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.835114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.478587 (E_RNA) where: Base-Base interactions energy: -1900.938 where: short stacking energy: -782.096 Base-Backbone interact. energy: -6.779 local terms energy: -805.761043 where: bonds (distance) C4'-P energy: -148.411 bonds (distance) P-C4' energy: -137.114 flat angles C4'-P-C4' energy: -172.663 flat angles P-C4'-P energy: -112.707 tors. eta vs tors. theta energy: -234.866 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: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2627.566292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.566292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.184523 (E_RNA) where: Base-Base interactions energy: -1821.183 where: short stacking energy: -754.038 Base-Backbone interact. energy: -3.940 local terms energy: -806.061552 where: bonds (distance) C4'-P energy: -141.635 bonds (distance) P-C4' energy: -147.322 flat angles C4'-P-C4' energy: -173.249 flat angles P-C4'-P energy: -116.169 tors. eta vs tors. theta energy: -227.686 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2540.056615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.056615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.467871 (E_RNA) where: Base-Base interactions energy: -1752.611 where: short stacking energy: -744.639 Base-Backbone interact. energy: -2.140 local terms energy: -788.717148 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -138.309 flat angles C4'-P-C4' energy: -173.286 flat angles P-C4'-P energy: -126.591 tors. eta vs tors. theta energy: -214.334 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2422.328752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.328752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.057172 (E_RNA) where: Base-Base interactions energy: -1691.273 where: short stacking energy: -703.271 Base-Backbone interact. energy: -3.099 local terms energy: -730.685479 where: bonds (distance) C4'-P energy: -126.838 bonds (distance) P-C4' energy: -144.637 flat angles C4'-P-C4' energy: -156.274 flat angles P-C4'-P energy: -96.200 tors. eta vs tors. theta energy: -206.736 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2342.349705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.349705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.235131 (E_RNA) where: Base-Base interactions energy: -1649.197 where: short stacking energy: -663.291 Base-Backbone interact. energy: -0.320 local terms energy: -696.718789 where: bonds (distance) C4'-P energy: -125.192 bonds (distance) P-C4' energy: -139.496 flat angles C4'-P-C4' energy: -147.003 flat angles P-C4'-P energy: -98.512 tors. eta vs tors. theta energy: -186.516 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2193.400850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.400850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.847154 (E_RNA) where: Base-Base interactions energy: -1556.884 where: short stacking energy: -630.188 Base-Backbone interact. energy: 2.172 local terms energy: -642.135432 where: bonds (distance) C4'-P energy: -118.946 bonds (distance) P-C4' energy: -105.676 flat angles C4'-P-C4' energy: -146.243 flat angles P-C4'-P energy: -94.692 tors. eta vs tors. theta energy: -176.578 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2096.004217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.004217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.967099 (E_RNA) where: Base-Base interactions energy: -1456.273 where: short stacking energy: -615.748 Base-Backbone interact. energy: -1.846 local terms energy: -642.848106 where: bonds (distance) C4'-P energy: -133.642 bonds (distance) P-C4' energy: -117.628 flat angles C4'-P-C4' energy: -145.954 flat angles P-C4'-P energy: -92.491 tors. eta vs tors. theta energy: -153.133 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1986.822437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.822437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.621755 (E_RNA) where: Base-Base interactions energy: -1395.658 where: short stacking energy: -554.195 Base-Backbone interact. energy: -1.072 local terms energy: -596.891430 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -105.890 flat angles C4'-P-C4' energy: -131.753 flat angles P-C4'-P energy: -82.996 tors. eta vs tors. theta energy: -150.150 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1862.968357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.968357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.736712 (E_RNA) where: Base-Base interactions energy: -1301.588 where: short stacking energy: -503.042 Base-Backbone interact. energy: -2.908 local terms energy: -566.241052 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -121.319 flat angles C4'-P-C4' energy: -131.200 flat angles P-C4'-P energy: -70.520 tors. eta vs tors. theta energy: -122.570 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2784.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.567782 (E_RNA) where: Base-Base interactions energy: -1906.818 where: short stacking energy: -807.783 Base-Backbone interact. energy: -4.373 local terms energy: -877.376016 where: bonds (distance) C4'-P energy: -150.719 bonds (distance) P-C4' energy: -160.753 flat angles C4'-P-C4' energy: -192.427 flat angles P-C4'-P energy: -129.356 tors. eta vs tors. theta energy: -244.122 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2705.665551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.665551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.181881 (E_RNA) where: Base-Base interactions energy: -1889.535 where: short stacking energy: -777.455 Base-Backbone interact. energy: -4.691 local terms energy: -813.956031 where: bonds (distance) C4'-P energy: -148.134 bonds (distance) P-C4' energy: -148.110 flat angles C4'-P-C4' energy: -174.413 flat angles P-C4'-P energy: -115.278 tors. eta vs tors. theta energy: -228.021 Dist. restrs. and SS energy: 2.516 (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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2592.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.904055 (E_RNA) where: Base-Base interactions energy: -1802.484 where: short stacking energy: -752.742 Base-Backbone interact. energy: -0.574 local terms energy: -794.845576 where: bonds (distance) C4'-P energy: -139.981 bonds (distance) P-C4' energy: -153.028 flat angles C4'-P-C4' energy: -168.415 flat angles P-C4'-P energy: -115.342 tors. eta vs tors. theta energy: -218.080 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2488.663415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.663415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.369025 (E_RNA) where: Base-Base interactions energy: -1738.464 where: short stacking energy: -736.755 Base-Backbone interact. energy: -2.916 local terms energy: -750.989056 where: bonds (distance) C4'-P energy: -136.620 bonds (distance) P-C4' energy: -131.098 flat angles C4'-P-C4' energy: -160.971 flat angles P-C4'-P energy: -113.047 tors. eta vs tors. theta energy: -209.253 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2421.583127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.583127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.202817 (E_RNA) where: Base-Base interactions energy: -1654.688 where: short stacking energy: -692.227 Base-Backbone interact. energy: -4.273 local terms energy: -767.242654 where: bonds (distance) C4'-P energy: -150.391 bonds (distance) P-C4' energy: -146.845 flat angles C4'-P-C4' energy: -158.249 flat angles P-C4'-P energy: -100.655 tors. eta vs tors. theta energy: -211.103 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2308.180332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.180332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.525653 (E_RNA) where: Base-Base interactions energy: -1631.798 where: short stacking energy: -662.266 Base-Backbone interact. energy: -6.864 local terms energy: -672.863375 where: bonds (distance) C4'-P energy: -110.973 bonds (distance) P-C4' energy: -137.544 flat angles C4'-P-C4' energy: -149.109 flat angles P-C4'-P energy: -89.069 tors. eta vs tors. theta energy: -186.168 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2198.485775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.485775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.459091 (E_RNA) where: Base-Base interactions energy: -1543.112 where: short stacking energy: -648.814 Base-Backbone interact. energy: -2.640 local terms energy: -655.706872 where: bonds (distance) C4'-P energy: -119.512 bonds (distance) P-C4' energy: -118.960 flat angles C4'-P-C4' energy: -133.640 flat angles P-C4'-P energy: -93.886 tors. eta vs tors. theta energy: -189.709 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2161.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.906437 (E_RNA) where: Base-Base interactions energy: -1523.472 where: short stacking energy: -623.391 Base-Backbone interact. energy: -0.652 local terms energy: -647.782604 where: bonds (distance) C4'-P energy: -109.570 bonds (distance) P-C4' energy: -131.271 flat angles C4'-P-C4' energy: -139.421 flat angles P-C4'-P energy: -88.479 tors. eta vs tors. theta energy: -179.042 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1984.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.069904 (E_RNA) where: Base-Base interactions energy: -1393.827 where: short stacking energy: -551.270 Base-Backbone interact. energy: 2.930 local terms energy: -605.172784 where: bonds (distance) C4'-P energy: -122.377 bonds (distance) P-C4' energy: -111.773 flat angles C4'-P-C4' energy: -124.132 flat angles P-C4'-P energy: -96.973 tors. eta vs tors. theta energy: -149.918 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1940.807574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.807574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.034641 (E_RNA) where: Base-Base interactions energy: -1346.272 where: short stacking energy: -530.853 Base-Backbone interact. energy: -1.605 local terms energy: -596.157444 where: bonds (distance) C4'-P energy: -128.400 bonds (distance) P-C4' energy: -124.375 flat angles C4'-P-C4' energy: -129.668 flat angles P-C4'-P energy: -74.617 tors. eta vs tors. theta energy: -139.098 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2731.205448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.205448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.623641 (E_RNA) where: Base-Base interactions energy: -1881.303 where: short stacking energy: -796.789 Base-Backbone interact. energy: -2.152 local terms energy: -852.168898 where: bonds (distance) C4'-P energy: -138.849 bonds (distance) P-C4' energy: -166.908 flat angles C4'-P-C4' energy: -174.701 flat angles P-C4'-P energy: -132.531 tors. eta vs tors. theta energy: -239.180 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2686.894010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.894010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.546564 (E_RNA) where: Base-Base interactions energy: -1834.639 where: short stacking energy: -778.161 Base-Backbone interact. energy: -1.440 local terms energy: -853.467897 where: bonds (distance) C4'-P energy: -162.656 bonds (distance) P-C4' energy: -168.760 flat angles C4'-P-C4' energy: -173.846 flat angles P-C4'-P energy: -117.342 tors. eta vs tors. theta energy: -230.864 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2570.441024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.441024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.491824 (E_RNA) where: Base-Base interactions energy: -1798.609 where: short stacking energy: -744.172 Base-Backbone interact. energy: -2.391 local terms energy: -772.491231 where: bonds (distance) C4'-P energy: -127.828 bonds (distance) P-C4' energy: -150.223 flat angles C4'-P-C4' energy: -157.488 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -222.950 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: 453 Temperature: 1.050000 Total energy: -2494.708478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.708478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.174034 (E_RNA) where: Base-Base interactions energy: -1717.133 where: short stacking energy: -704.791 Base-Backbone interact. energy: -4.017 local terms energy: -776.023572 where: bonds (distance) C4'-P energy: -127.295 bonds (distance) P-C4' energy: -144.148 flat angles C4'-P-C4' energy: -176.401 flat angles P-C4'-P energy: -111.208 tors. eta vs tors. theta energy: -216.971 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: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2417.541089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.541089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.392667 (E_RNA) where: Base-Base interactions energy: -1670.620 where: short stacking energy: -691.233 Base-Backbone interact. energy: -3.966 local terms energy: -745.806258 where: bonds (distance) C4'-P energy: -131.311 bonds (distance) P-C4' energy: -158.972 flat angles C4'-P-C4' energy: -151.760 flat angles P-C4'-P energy: -110.220 tors. eta vs tors. theta energy: -193.544 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2347.686014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.686014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.338504 (E_RNA) where: Base-Base interactions energy: -1640.952 where: short stacking energy: -662.028 Base-Backbone interact. energy: 3.321 local terms energy: -712.707189 where: bonds (distance) C4'-P energy: -138.904 bonds (distance) P-C4' energy: -121.394 flat angles C4'-P-C4' energy: -156.907 flat angles P-C4'-P energy: -90.015 tors. eta vs tors. theta energy: -205.487 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2248.984181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.984181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.695181 (E_RNA) where: Base-Base interactions energy: -1562.600 where: short stacking energy: -662.136 Base-Backbone interact. energy: -2.860 local terms energy: -694.235348 where: bonds (distance) C4'-P energy: -144.343 bonds (distance) P-C4' energy: -145.048 flat angles C4'-P-C4' energy: -141.785 flat angles P-C4'-P energy: -90.227 tors. eta vs tors. theta energy: -172.833 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2189.255370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.255370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.653922 (E_RNA) where: Base-Base interactions energy: -1511.204 where: short stacking energy: -635.746 Base-Backbone interact. energy: -2.485 local terms energy: -680.964581 where: bonds (distance) C4'-P energy: -117.766 bonds (distance) P-C4' energy: -131.422 flat angles C4'-P-C4' energy: -160.187 flat angles P-C4'-P energy: -85.303 tors. eta vs tors. theta energy: -186.287 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -2027.624031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.624031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.691862 (E_RNA) where: Base-Base interactions energy: -1410.760 where: short stacking energy: -562.570 Base-Backbone interact. energy: -1.382 local terms energy: -620.550048 where: bonds (distance) C4'-P energy: -119.882 bonds (distance) P-C4' energy: -129.185 flat angles C4'-P-C4' energy: -122.202 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -164.491 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1924.573353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.614789 (E_RNA) where: Base-Base interactions energy: -1348.439 where: short stacking energy: -537.117 Base-Backbone interact. energy: -2.021 local terms energy: -589.154844 where: bonds (distance) C4'-P energy: -106.203 bonds (distance) P-C4' energy: -106.222 flat angles C4'-P-C4' energy: -145.913 flat angles P-C4'-P energy: -85.154 tors. eta vs tors. theta energy: -145.664 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2738.491351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.491351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.228746 (E_RNA) where: Base-Base interactions energy: -1900.526 where: short stacking energy: -824.317 Base-Backbone interact. energy: -3.532 local terms energy: -838.170159 where: bonds (distance) C4'-P energy: -152.901 bonds (distance) P-C4' energy: -144.792 flat angles C4'-P-C4' energy: -177.470 flat angles P-C4'-P energy: -113.228 tors. eta vs tors. theta energy: -249.778 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2688.573204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.573204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.934632 (E_RNA) where: Base-Base interactions energy: -1877.146 where: short stacking energy: -798.481 Base-Backbone interact. energy: -2.607 local terms energy: -813.181858 where: bonds (distance) C4'-P energy: -139.023 bonds (distance) P-C4' energy: -149.577 flat angles C4'-P-C4' energy: -168.833 flat angles P-C4'-P energy: -117.866 tors. eta vs tors. theta energy: -237.883 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2650.038633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.038633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.977931 (E_RNA) where: Base-Base interactions energy: -1848.577 where: short stacking energy: -754.992 Base-Backbone interact. energy: -5.049 local terms energy: -799.351778 where: bonds (distance) C4'-P energy: -140.581 bonds (distance) P-C4' energy: -145.449 flat angles C4'-P-C4' energy: -175.735 flat angles P-C4'-P energy: -109.427 tors. eta vs tors. theta energy: -228.160 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2581.004998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.004998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.026005 (E_RNA) where: Base-Base interactions energy: -1815.312 where: short stacking energy: -770.216 Base-Backbone interact. energy: -3.689 local terms energy: -763.024146 where: bonds (distance) C4'-P energy: -133.760 bonds (distance) P-C4' energy: -123.550 flat angles C4'-P-C4' energy: -157.213 flat angles P-C4'-P energy: -121.317 tors. eta vs tors. theta energy: -227.184 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2434.196290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.196290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.450198 (E_RNA) where: Base-Base interactions energy: -1733.319 where: short stacking energy: -710.423 Base-Backbone interact. energy: 6.637 local terms energy: -712.768874 where: bonds (distance) C4'-P energy: -119.439 bonds (distance) P-C4' energy: -137.143 flat angles C4'-P-C4' energy: -138.834 flat angles P-C4'-P energy: -101.426 tors. eta vs tors. theta energy: -215.927 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2352.464849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.464849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.957129 (E_RNA) where: Base-Base interactions energy: -1613.524 where: short stacking energy: -676.144 Base-Backbone interact. energy: -3.776 local terms energy: -742.656985 where: bonds (distance) C4'-P energy: -141.938 bonds (distance) P-C4' energy: -130.390 flat angles C4'-P-C4' energy: -166.102 flat angles P-C4'-P energy: -97.403 tors. eta vs tors. theta energy: -206.823 Dist. restrs. and SS energy: 7.492 (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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2255.848093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.848093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.662258 (E_RNA) where: Base-Base interactions energy: -1558.270 where: short stacking energy: -668.709 Base-Backbone interact. energy: -0.154 local terms energy: -701.238228 where: bonds (distance) C4'-P energy: -104.614 bonds (distance) P-C4' energy: -135.241 flat angles C4'-P-C4' energy: -160.829 flat angles P-C4'-P energy: -102.453 tors. eta vs tors. theta energy: -198.100 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2192.963959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.963959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.078768 (E_RNA) where: Base-Base interactions energy: -1521.928 where: short stacking energy: -629.858 Base-Backbone interact. energy: -3.207 local terms energy: -670.943283 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -124.024 flat angles C4'-P-C4' energy: -134.126 flat angles P-C4'-P energy: -92.664 tors. eta vs tors. theta energy: -184.468 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -2018.369326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.369326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.453048 (E_RNA) where: Base-Base interactions energy: -1391.016 where: short stacking energy: -565.054 Base-Backbone interact. energy: 1.774 local terms energy: -645.210912 where: bonds (distance) C4'-P energy: -115.935 bonds (distance) P-C4' energy: -134.017 flat angles C4'-P-C4' energy: -130.443 flat angles P-C4'-P energy: -109.549 tors. eta vs tors. theta energy: -155.267 Dist. restrs. and SS energy: 16.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1926.945294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.945294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.940382 (E_RNA) where: Base-Base interactions energy: -1366.023 where: short stacking energy: -514.018 Base-Backbone interact. energy: -3.326 local terms energy: -560.591130 where: bonds (distance) C4'-P energy: -100.796 bonds (distance) P-C4' energy: -110.800 flat angles C4'-P-C4' energy: -151.729 flat angles P-C4'-P energy: -63.865 tors. eta vs tors. theta energy: -133.401 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2722.135923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.135923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.639505 (E_RNA) where: Base-Base interactions energy: -1902.193 where: short stacking energy: -824.570 Base-Backbone interact. energy: -3.109 local terms energy: -821.336895 where: bonds (distance) C4'-P energy: -147.580 bonds (distance) P-C4' energy: -151.734 flat angles C4'-P-C4' energy: -178.662 flat angles P-C4'-P energy: -109.080 tors. eta vs tors. theta energy: -234.281 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2677.518285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.518285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.092995 (E_RNA) where: Base-Base interactions energy: -1833.776 where: short stacking energy: -794.723 Base-Backbone interact. energy: -3.095 local terms energy: -843.221785 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -157.398 flat angles C4'-P-C4' energy: -183.743 flat angles P-C4'-P energy: -118.733 tors. eta vs tors. theta energy: -238.741 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2657.759079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.759079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.205184 (E_RNA) where: Base-Base interactions energy: -1843.345 where: short stacking energy: -758.439 Base-Backbone interact. energy: -3.246 local terms energy: -814.614712 where: bonds (distance) C4'-P energy: -148.230 bonds (distance) P-C4' energy: -155.662 flat angles C4'-P-C4' energy: -172.098 flat angles P-C4'-P energy: -114.636 tors. eta vs tors. theta energy: -223.989 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2532.206902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.206902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.367831 (E_RNA) where: Base-Base interactions energy: -1755.535 where: short stacking energy: -744.486 Base-Backbone interact. energy: -2.109 local terms energy: -776.723911 where: bonds (distance) C4'-P energy: -146.732 bonds (distance) P-C4' energy: -146.402 flat angles C4'-P-C4' energy: -148.090 flat angles P-C4'-P energy: -110.167 tors. eta vs tors. theta energy: -225.333 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2457.509285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.551670 (E_RNA) where: Base-Base interactions energy: -1701.340 where: short stacking energy: -722.537 Base-Backbone interact. energy: -1.219 local terms energy: -757.993013 where: bonds (distance) C4'-P energy: -128.318 bonds (distance) P-C4' energy: -145.247 flat angles C4'-P-C4' energy: -167.738 flat angles P-C4'-P energy: -110.013 tors. eta vs tors. theta energy: -206.677 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2306.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.052623 (E_RNA) where: Base-Base interactions energy: -1598.812 where: short stacking energy: -687.528 Base-Backbone interact. energy: -2.831 local terms energy: -711.409666 where: bonds (distance) C4'-P energy: -132.921 bonds (distance) P-C4' energy: -127.876 flat angles C4'-P-C4' energy: -158.957 flat angles P-C4'-P energy: -91.180 tors. eta vs tors. theta energy: -200.475 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2281.920207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.920207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.567671 (E_RNA) where: Base-Base interactions energy: -1588.397 where: short stacking energy: -672.612 Base-Backbone interact. energy: -2.397 local terms energy: -697.773882 where: bonds (distance) C4'-P energy: -138.281 bonds (distance) P-C4' energy: -105.572 flat angles C4'-P-C4' energy: -155.169 flat angles P-C4'-P energy: -101.764 tors. eta vs tors. theta energy: -196.988 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: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2124.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.135851 (E_RNA) where: Base-Base interactions energy: -1496.545 where: short stacking energy: -612.909 Base-Backbone interact. energy: -1.803 local terms energy: -636.788500 where: bonds (distance) C4'-P energy: -112.419 bonds (distance) P-C4' energy: -116.584 flat angles C4'-P-C4' energy: -146.025 flat angles P-C4'-P energy: -95.580 tors. eta vs tors. theta energy: -166.181 Dist. restrs. and SS energy: 10.784 (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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2040.779932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.761859 (E_RNA) where: Base-Base interactions energy: -1403.599 where: short stacking energy: -562.391 Base-Backbone interact. energy: -2.847 local terms energy: -643.315904 where: bonds (distance) C4'-P energy: -124.566 bonds (distance) P-C4' energy: -135.286 flat angles C4'-P-C4' energy: -121.158 flat angles P-C4'-P energy: -88.968 tors. eta vs tors. theta energy: -173.338 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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1962.467770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.467770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.996720 (E_RNA) where: Base-Base interactions energy: -1412.945 where: short stacking energy: -578.678 Base-Backbone interact. energy: -6.292 local terms energy: -552.760488 where: bonds (distance) C4'-P energy: -85.690 bonds (distance) P-C4' energy: -111.607 flat angles C4'-P-C4' energy: -125.130 flat angles P-C4'-P energy: -89.505 tors. eta vs tors. theta energy: -140.829 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2710.272033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.272033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.483234 (E_RNA) where: Base-Base interactions energy: -1882.728 where: short stacking energy: -807.447 Base-Backbone interact. energy: -6.583 local terms energy: -823.172604 where: bonds (distance) C4'-P energy: -150.346 bonds (distance) P-C4' energy: -134.593 flat angles C4'-P-C4' energy: -173.119 flat angles P-C4'-P energy: -125.697 tors. eta vs tors. theta energy: -239.417 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2677.860467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.860467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.556982 (E_RNA) where: Base-Base interactions energy: -1874.283 where: short stacking energy: -823.126 Base-Backbone interact. energy: -2.057 local terms energy: -806.217009 where: bonds (distance) C4'-P energy: -147.766 bonds (distance) P-C4' energy: -138.890 flat angles C4'-P-C4' energy: -178.336 flat angles P-C4'-P energy: -100.611 tors. eta vs tors. theta energy: -240.613 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2618.959553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.959553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.663516 (E_RNA) where: Base-Base interactions energy: -1809.575 where: short stacking energy: -747.918 Base-Backbone interact. energy: -3.736 local terms energy: -809.351981 where: bonds (distance) C4'-P energy: -144.437 bonds (distance) P-C4' energy: -153.638 flat angles C4'-P-C4' energy: -166.955 flat angles P-C4'-P energy: -112.001 tors. eta vs tors. theta energy: -232.321 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2460.795903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.795903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.526187 (E_RNA) where: Base-Base interactions energy: -1704.821 where: short stacking energy: -738.826 Base-Backbone interact. energy: -1.182 local terms energy: -757.523165 where: bonds (distance) C4'-P energy: -121.300 bonds (distance) P-C4' energy: -148.536 flat angles C4'-P-C4' energy: -170.380 flat angles P-C4'-P energy: -99.186 tors. eta vs tors. theta energy: -218.122 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2412.359241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.359241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.092541 (E_RNA) where: Base-Base interactions energy: -1695.918 where: short stacking energy: -695.241 Base-Backbone interact. energy: -3.474 local terms energy: -716.700859 where: bonds (distance) C4'-P energy: -130.490 bonds (distance) P-C4' energy: -143.982 flat angles C4'-P-C4' energy: -161.665 flat angles P-C4'-P energy: -87.797 tors. eta vs tors. theta energy: -192.768 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2340.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.258261 (E_RNA) where: Base-Base interactions energy: -1595.638 where: short stacking energy: -657.743 Base-Backbone interact. energy: -3.011 local terms energy: -747.609713 where: bonds (distance) C4'-P energy: -141.975 bonds (distance) P-C4' energy: -133.755 flat angles C4'-P-C4' energy: -170.462 flat angles P-C4'-P energy: -111.428 tors. eta vs tors. theta energy: -189.990 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2217.825766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.825766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.278574 (E_RNA) where: Base-Base interactions energy: -1563.249 where: short stacking energy: -644.393 Base-Backbone interact. energy: 0.148 local terms energy: -658.177764 where: bonds (distance) C4'-P energy: -107.426 bonds (distance) P-C4' energy: -121.300 flat angles C4'-P-C4' energy: -154.940 flat angles P-C4'-P energy: -100.019 tors. eta vs tors. theta energy: -174.492 Dist. restrs. and SS energy: 3.453 (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: 456 Temperature: 1.250000 Total energy: -2129.469238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.469238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.077386 (E_RNA) where: Base-Base interactions energy: -1487.640 where: short stacking energy: -599.631 Base-Backbone interact. energy: 7.819 local terms energy: -655.257233 where: bonds (distance) C4'-P energy: -128.308 bonds (distance) P-C4' energy: -132.200 flat angles C4'-P-C4' energy: -139.517 flat angles P-C4'-P energy: -92.899 tors. eta vs tors. theta energy: -162.333 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2025.615430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.615430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.625535 (E_RNA) where: Base-Base interactions energy: -1417.284 where: short stacking energy: -584.987 Base-Backbone interact. energy: -0.234 local terms energy: -612.106937 where: bonds (distance) C4'-P energy: -111.596 bonds (distance) P-C4' energy: -126.488 flat angles C4'-P-C4' energy: -145.191 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -152.909 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1931.830391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.830391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.601304 (E_RNA) where: Base-Base interactions energy: -1363.001 where: short stacking energy: -551.382 Base-Backbone interact. energy: 5.795 local terms energy: -583.394721 where: bonds (distance) C4'-P energy: -112.357 bonds (distance) P-C4' energy: -113.989 flat angles C4'-P-C4' energy: -143.649 flat angles P-C4'-P energy: -77.011 tors. eta vs tors. theta energy: -136.390 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: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2737.689118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.689118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.792741 (E_RNA) where: Base-Base interactions energy: -1900.834 where: short stacking energy: -811.718 Base-Backbone interact. energy: -2.503 local terms energy: -837.455372 where: bonds (distance) C4'-P energy: -140.976 bonds (distance) P-C4' energy: -155.019 flat angles C4'-P-C4' energy: -177.753 flat angles P-C4'-P energy: -110.212 tors. eta vs tors. theta energy: -253.496 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2651.824537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.824537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.161992 (E_RNA) where: Base-Base interactions energy: -1850.991 where: short stacking energy: -786.183 Base-Backbone interact. energy: -2.716 local terms energy: -801.454519 where: bonds (distance) C4'-P energy: -134.222 bonds (distance) P-C4' energy: -145.576 flat angles C4'-P-C4' energy: -175.662 flat angles P-C4'-P energy: -109.620 tors. eta vs tors. theta energy: -236.375 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2609.697790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.697790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.432629 (E_RNA) where: Base-Base interactions energy: -1816.677 where: short stacking energy: -775.730 Base-Backbone interact. energy: 0.182 local terms energy: -794.936969 where: bonds (distance) C4'-P energy: -145.808 bonds (distance) P-C4' energy: -156.271 flat angles C4'-P-C4' energy: -158.307 flat angles P-C4'-P energy: -118.093 tors. eta vs tors. theta energy: -216.458 Dist. restrs. and SS energy: 1.735 (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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2484.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.336203 (E_RNA) where: Base-Base interactions energy: -1723.103 where: short stacking energy: -741.666 Base-Backbone interact. energy: -0.813 local terms energy: -764.420104 where: bonds (distance) C4'-P energy: -138.383 bonds (distance) P-C4' energy: -149.157 flat angles C4'-P-C4' energy: -158.201 flat angles P-C4'-P energy: -102.151 tors. eta vs tors. theta energy: -216.529 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2391.616503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.616503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.579702 (E_RNA) where: Base-Base interactions energy: -1667.601 where: short stacking energy: -718.416 Base-Backbone interact. energy: -0.464 local terms energy: -725.514971 where: bonds (distance) C4'-P energy: -133.655 bonds (distance) P-C4' energy: -141.771 flat angles C4'-P-C4' energy: -156.740 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -199.157 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2329.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.567923 (E_RNA) where: Base-Base interactions energy: -1643.409 where: short stacking energy: -670.023 Base-Backbone interact. energy: -3.644 local terms energy: -687.514489 where: bonds (distance) C4'-P energy: -122.730 bonds (distance) P-C4' energy: -127.830 flat angles C4'-P-C4' energy: -158.788 flat angles P-C4'-P energy: -88.583 tors. eta vs tors. theta energy: -189.583 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2238.383317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.383317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.152432 (E_RNA) where: Base-Base interactions energy: -1568.617 where: short stacking energy: -640.675 Base-Backbone interact. energy: -1.999 local terms energy: -671.536444 where: bonds (distance) C4'-P energy: -121.874 bonds (distance) P-C4' energy: -131.952 flat angles C4'-P-C4' energy: -144.624 flat angles P-C4'-P energy: -91.762 tors. eta vs tors. theta energy: -181.325 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2195.893723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.893723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.936268 (E_RNA) where: Base-Base interactions energy: -1503.963 where: short stacking energy: -630.479 Base-Backbone interact. energy: 1.552 local terms energy: -697.525109 where: bonds (distance) C4'-P energy: -136.775 bonds (distance) P-C4' energy: -123.090 flat angles C4'-P-C4' energy: -147.491 flat angles P-C4'-P energy: -98.553 tors. eta vs tors. theta energy: -191.615 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2016.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.730832 (E_RNA) where: Base-Base interactions energy: -1395.854 where: short stacking energy: -560.602 Base-Backbone interact. energy: -2.146 local terms energy: -621.730494 where: bonds (distance) C4'-P energy: -122.392 bonds (distance) P-C4' energy: -128.660 flat angles C4'-P-C4' energy: -130.943 flat angles P-C4'-P energy: -81.324 tors. eta vs tors. theta energy: -158.412 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1917.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.491961 (E_RNA) where: Base-Base interactions energy: -1333.362 where: short stacking energy: -538.726 Base-Backbone interact. energy: -1.305 local terms energy: -593.824226 where: bonds (distance) C4'-P energy: -110.336 bonds (distance) P-C4' energy: -104.468 flat angles C4'-P-C4' energy: -146.296 flat angles P-C4'-P energy: -86.163 tors. eta vs tors. theta energy: -146.561 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2752.567518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.567518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.848263 (E_RNA) where: Base-Base interactions energy: -1907.516 where: short stacking energy: -817.551 Base-Backbone interact. energy: -2.053 local terms energy: -845.279610 where: bonds (distance) C4'-P energy: -146.652 bonds (distance) P-C4' energy: -158.582 flat angles C4'-P-C4' energy: -171.745 flat angles P-C4'-P energy: -124.719 tors. eta vs tors. theta energy: -243.582 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2676.582947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.582947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.482597 (E_RNA) where: Base-Base interactions energy: -1846.526 where: short stacking energy: -782.253 Base-Backbone interact. energy: -2.452 local terms energy: -829.504281 where: bonds (distance) C4'-P energy: -160.363 bonds (distance) P-C4' energy: -139.403 flat angles C4'-P-C4' energy: -171.623 flat angles P-C4'-P energy: -114.263 tors. eta vs tors. theta energy: -243.852 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2612.347319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.347319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.254708 (E_RNA) where: Base-Base interactions energy: -1850.967 where: short stacking energy: -798.301 Base-Backbone interact. energy: 0.927 local terms energy: -766.214250 where: bonds (distance) C4'-P energy: -134.171 bonds (distance) P-C4' energy: -134.674 flat angles C4'-P-C4' energy: -162.903 flat angles P-C4'-P energy: -109.611 tors. eta vs tors. theta energy: -224.855 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2444.574493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.574493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.348128 (E_RNA) where: Base-Base interactions energy: -1713.724 where: short stacking energy: -720.469 Base-Backbone interact. energy: -0.386 local terms energy: -734.238082 where: bonds (distance) C4'-P energy: -126.127 bonds (distance) P-C4' energy: -146.927 flat angles C4'-P-C4' energy: -149.372 flat angles P-C4'-P energy: -107.536 tors. eta vs tors. theta energy: -204.276 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2388.169181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.169181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.509439 (E_RNA) where: Base-Base interactions energy: -1668.012 where: short stacking energy: -677.490 Base-Backbone interact. energy: -3.007 local terms energy: -719.490431 where: bonds (distance) C4'-P energy: -127.553 bonds (distance) P-C4' energy: -130.895 flat angles C4'-P-C4' energy: -167.846 flat angles P-C4'-P energy: -101.887 tors. eta vs tors. theta energy: -191.310 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2330.372148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.372148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.200177 (E_RNA) where: Base-Base interactions energy: -1623.082 where: short stacking energy: -655.310 Base-Backbone interact. energy: -4.973 local terms energy: -707.145125 where: bonds (distance) C4'-P energy: -141.058 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -132.702 flat angles P-C4'-P energy: -95.186 tors. eta vs tors. theta energy: -195.169 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: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2231.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.086623 (E_RNA) where: Base-Base interactions energy: -1555.528 where: short stacking energy: -632.864 Base-Backbone interact. energy: 0.073 local terms energy: -680.630780 where: bonds (distance) C4'-P energy: -125.346 bonds (distance) P-C4' energy: -130.187 flat angles C4'-P-C4' energy: -153.533 flat angles P-C4'-P energy: -93.894 tors. eta vs tors. theta energy: -177.670 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2118.540487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.540487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.254108 (E_RNA) where: Base-Base interactions energy: -1480.439 where: short stacking energy: -621.001 Base-Backbone interact. energy: 4.955 local terms energy: -648.770256 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -123.782 flat angles C4'-P-C4' energy: -149.975 flat angles P-C4'-P energy: -92.351 tors. eta vs tors. theta energy: -173.787 Dist. restrs. and SS energy: 5.714 (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: 458 Temperature: 1.300000 Total energy: -2035.227301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.227301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.682128 (E_RNA) where: Base-Base interactions energy: -1482.270 where: short stacking energy: -600.326 Base-Backbone interact. energy: 0.355 local terms energy: -558.766231 where: bonds (distance) C4'-P energy: -96.951 bonds (distance) P-C4' energy: -114.479 flat angles C4'-P-C4' energy: -109.912 flat angles P-C4'-P energy: -70.700 tors. eta vs tors. theta energy: -166.725 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1924.551157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.551157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.038927 (E_RNA) where: Base-Base interactions energy: -1354.901 where: short stacking energy: -535.178 Base-Backbone interact. energy: 4.393 local terms energy: -584.531329 where: bonds (distance) C4'-P energy: -111.245 bonds (distance) P-C4' energy: -128.765 flat angles C4'-P-C4' energy: -131.446 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -146.510 Dist. restrs. and SS energy: 10.488 (S_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: 459 Temperature: 0.900000 Total energy: -2751.861723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.861723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.645588 (E_RNA) where: Base-Base interactions energy: -1891.297 where: short stacking energy: -798.929 Base-Backbone interact. energy: -2.720 local terms energy: -860.628705 where: bonds (distance) C4'-P energy: -155.702 bonds (distance) P-C4' energy: -153.484 flat angles C4'-P-C4' energy: -181.288 flat angles P-C4'-P energy: -132.063 tors. eta vs tors. theta energy: -238.092 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: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2689.572241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.572241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.169155 (E_RNA) where: Base-Base interactions energy: -1886.452 where: short stacking energy: -804.735 Base-Backbone interact. energy: -2.425 local terms energy: -802.292291 where: bonds (distance) C4'-P energy: -134.805 bonds (distance) P-C4' energy: -147.447 flat angles C4'-P-C4' energy: -173.414 flat angles P-C4'-P energy: -117.242 tors. eta vs tors. theta energy: -229.384 Dist. restrs. and SS energy: 1.597 (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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2623.493668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.493668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.082163 (E_RNA) where: Base-Base interactions energy: -1828.760 where: short stacking energy: -758.410 Base-Backbone interact. energy: -1.904 local terms energy: -795.418871 where: bonds (distance) C4'-P energy: -145.622 bonds (distance) P-C4' energy: -145.035 flat angles C4'-P-C4' energy: -162.677 flat angles P-C4'-P energy: -126.379 tors. eta vs tors. theta energy: -215.706 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2448.321406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.321406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.600382 (E_RNA) where: Base-Base interactions energy: -1693.246 where: short stacking energy: -743.486 Base-Backbone interact. energy: -1.723 local terms energy: -756.631400 where: bonds (distance) C4'-P energy: -127.880 bonds (distance) P-C4' energy: -143.158 flat angles C4'-P-C4' energy: -167.819 flat angles P-C4'-P energy: -112.209 tors. eta vs tors. theta energy: -205.566 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2411.457119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.457119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.939897 (E_RNA) where: Base-Base interactions energy: -1707.384 where: short stacking energy: -697.156 Base-Backbone interact. energy: -3.630 local terms energy: -703.926667 where: bonds (distance) C4'-P energy: -118.931 bonds (distance) P-C4' energy: -129.694 flat angles C4'-P-C4' energy: -158.541 flat angles P-C4'-P energy: -100.129 tors. eta vs tors. theta energy: -196.632 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: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2317.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.790383 (E_RNA) where: Base-Base interactions energy: -1642.327 where: short stacking energy: -674.043 Base-Backbone interact. energy: -1.523 local terms energy: -675.940464 where: bonds (distance) C4'-P energy: -123.734 bonds (distance) P-C4' energy: -118.169 flat angles C4'-P-C4' energy: -150.230 flat angles P-C4'-P energy: -95.971 tors. eta vs tors. theta energy: -187.837 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2178.301613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.301613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.276362 (E_RNA) where: Base-Base interactions energy: -1533.488 where: short stacking energy: -626.509 Base-Backbone interact. energy: 1.472 local terms energy: -650.260659 where: bonds (distance) C4'-P energy: -109.166 bonds (distance) P-C4' energy: -123.961 flat angles C4'-P-C4' energy: -128.249 flat angles P-C4'-P energy: -104.767 tors. eta vs tors. theta energy: -184.118 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2144.626058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.626058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.308612 (E_RNA) where: Base-Base interactions energy: -1486.986 where: short stacking energy: -615.892 Base-Backbone interact. energy: -2.054 local terms energy: -660.267812 where: bonds (distance) C4'-P energy: -136.356 bonds (distance) P-C4' energy: -133.576 flat angles C4'-P-C4' energy: -139.073 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -184.676 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2005.490774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.490774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.610713 (E_RNA) where: Base-Base interactions energy: -1388.088 where: short stacking energy: -589.278 Base-Backbone interact. energy: -4.381 local terms energy: -616.141565 where: bonds (distance) C4'-P energy: -123.117 bonds (distance) P-C4' energy: -120.496 flat angles C4'-P-C4' energy: -139.994 flat angles P-C4'-P energy: -82.991 tors. eta vs tors. theta energy: -149.543 Dist. restrs. and SS energy: 3.120 (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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1919.898839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.898839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.121150 (E_RNA) where: Base-Base interactions energy: -1374.148 where: short stacking energy: -522.208 Base-Backbone interact. energy: 2.177 local terms energy: -571.149762 where: bonds (distance) C4'-P energy: -112.266 bonds (distance) P-C4' energy: -96.648 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -87.918 tors. eta vs tors. theta energy: -137.122 Dist. restrs. and SS energy: 23.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2755.848255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.848255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.713354 (E_RNA) where: Base-Base interactions energy: -1909.370 where: short stacking energy: -793.852 Base-Backbone interact. energy: -3.516 local terms energy: -845.827475 where: bonds (distance) C4'-P energy: -141.654 bonds (distance) P-C4' energy: -151.598 flat angles C4'-P-C4' energy: -177.782 flat angles P-C4'-P energy: -136.412 tors. eta vs tors. theta energy: -238.381 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2693.972198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.972198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.890919 (E_RNA) where: Base-Base interactions energy: -1848.731 where: short stacking energy: -756.611 Base-Backbone interact. energy: -2.867 local terms energy: -844.293002 where: bonds (distance) C4'-P energy: -151.241 bonds (distance) P-C4' energy: -155.762 flat angles C4'-P-C4' energy: -184.495 flat angles P-C4'-P energy: -118.170 tors. eta vs tors. theta energy: -234.625 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2661.111186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.111186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.840841 (E_RNA) where: Base-Base interactions energy: -1853.753 where: short stacking energy: -794.476 Base-Backbone interact. energy: -4.784 local terms energy: -805.304575 where: bonds (distance) C4'-P energy: -152.706 bonds (distance) P-C4' energy: -127.816 flat angles C4'-P-C4' energy: -173.554 flat angles P-C4'-P energy: -116.003 tors. eta vs tors. theta energy: -235.226 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2493.430606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.430606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.151363 (E_RNA) where: Base-Base interactions energy: -1731.000 where: short stacking energy: -745.192 Base-Backbone interact. energy: -3.350 local terms energy: -762.800911 where: bonds (distance) C4'-P energy: -115.469 bonds (distance) P-C4' energy: -156.422 flat angles C4'-P-C4' energy: -169.673 flat angles P-C4'-P energy: -111.021 tors. eta vs tors. theta energy: -210.216 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2419.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.185932 (E_RNA) where: Base-Base interactions energy: -1711.326 where: short stacking energy: -710.522 Base-Backbone interact. energy: -3.996 local terms energy: -706.863498 where: bonds (distance) C4'-P energy: -127.436 bonds (distance) P-C4' energy: -121.363 flat angles C4'-P-C4' energy: -157.177 flat angles P-C4'-P energy: -97.254 tors. eta vs tors. theta energy: -203.634 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2304.129932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.129932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.366303 (E_RNA) where: Base-Base interactions energy: -1602.048 where: short stacking energy: -642.183 Base-Backbone interact. energy: -0.800 local terms energy: -703.518833 where: bonds (distance) C4'-P energy: -131.040 bonds (distance) P-C4' energy: -134.462 flat angles C4'-P-C4' energy: -152.666 flat angles P-C4'-P energy: -102.726 tors. eta vs tors. theta energy: -182.625 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2194.321872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.321872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.621844 (E_RNA) where: Base-Base interactions energy: -1499.686 where: short stacking energy: -638.860 Base-Backbone interact. energy: -2.260 local terms energy: -696.675085 where: bonds (distance) C4'-P energy: -124.612 bonds (distance) P-C4' energy: -128.862 flat angles C4'-P-C4' energy: -148.003 flat angles P-C4'-P energy: -117.268 tors. eta vs tors. theta energy: -177.930 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2140.496101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.488615 (E_RNA) where: Base-Base interactions energy: -1484.190 where: short stacking energy: -594.108 Base-Backbone interact. energy: -2.997 local terms energy: -660.301857 where: bonds (distance) C4'-P energy: -133.696 bonds (distance) P-C4' energy: -132.583 flat angles C4'-P-C4' energy: -143.873 flat angles P-C4'-P energy: -80.052 tors. eta vs tors. theta energy: -170.098 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2020.685654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.685654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.994010 (E_RNA) where: Base-Base interactions energy: -1421.354 where: short stacking energy: -583.185 Base-Backbone interact. energy: 4.706 local terms energy: -610.346085 where: bonds (distance) C4'-P energy: -105.886 bonds (distance) P-C4' energy: -129.225 flat angles C4'-P-C4' energy: -140.502 flat angles P-C4'-P energy: -83.776 tors. eta vs tors. theta energy: -150.957 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1897.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.577508 (E_RNA) where: Base-Base interactions energy: -1307.257 where: short stacking energy: -526.902 Base-Backbone interact. energy: 2.763 local terms energy: -603.082883 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -122.751 flat angles C4'-P-C4' energy: -136.740 flat angles P-C4'-P energy: -83.419 tors. eta vs tors. theta energy: -140.716 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2786.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.036506 (E_RNA) where: Base-Base interactions energy: -1912.353 where: short stacking energy: -836.731 Base-Backbone interact. energy: -0.492 local terms energy: -876.191754 where: bonds (distance) C4'-P energy: -163.794 bonds (distance) P-C4' energy: -156.508 flat angles C4'-P-C4' energy: -178.171 flat angles P-C4'-P energy: -130.235 tors. eta vs tors. theta energy: -247.484 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: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2685.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.228703 (E_RNA) where: Base-Base interactions energy: -1846.970 where: short stacking energy: -798.576 Base-Backbone interact. energy: -2.178 local terms energy: -839.080709 where: bonds (distance) C4'-P energy: -157.706 bonds (distance) P-C4' energy: -152.234 flat angles C4'-P-C4' energy: -160.007 flat angles P-C4'-P energy: -120.876 tors. eta vs tors. theta energy: -248.257 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2624.886575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.886575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.817376 (E_RNA) where: Base-Base interactions energy: -1828.607 where: short stacking energy: -757.789 Base-Backbone interact. energy: -4.425 local terms energy: -793.785185 where: bonds (distance) C4'-P energy: -152.533 bonds (distance) P-C4' energy: -143.282 flat angles C4'-P-C4' energy: -166.192 flat angles P-C4'-P energy: -109.321 tors. eta vs tors. theta energy: -222.456 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2463.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.665988 (E_RNA) where: Base-Base interactions energy: -1714.133 where: short stacking energy: -733.432 Base-Backbone interact. energy: 0.823 local terms energy: -755.356143 where: bonds (distance) C4'-P energy: -130.997 bonds (distance) P-C4' energy: -141.259 flat angles C4'-P-C4' energy: -158.729 flat angles P-C4'-P energy: -108.602 tors. eta vs tors. theta energy: -215.770 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2406.950737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.950737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.253071 (E_RNA) where: Base-Base interactions energy: -1687.650 where: short stacking energy: -712.136 Base-Backbone interact. energy: -1.715 local terms energy: -718.888778 where: bonds (distance) C4'-P energy: -116.250 bonds (distance) P-C4' energy: -153.292 flat angles C4'-P-C4' energy: -160.780 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -201.109 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2282.438971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.438971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.083288 (E_RNA) where: Base-Base interactions energy: -1612.296 where: short stacking energy: -666.334 Base-Backbone interact. energy: -4.770 local terms energy: -668.017264 where: bonds (distance) C4'-P energy: -105.623 bonds (distance) P-C4' energy: -133.504 flat angles C4'-P-C4' energy: -148.727 flat angles P-C4'-P energy: -87.144 tors. eta vs tors. theta energy: -193.019 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2276.295392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.083248 (E_RNA) where: Base-Base interactions energy: -1613.476 where: short stacking energy: -687.856 Base-Backbone interact. energy: 2.195 local terms energy: -670.802046 where: bonds (distance) C4'-P energy: -133.224 bonds (distance) P-C4' energy: -120.256 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -85.600 tors. eta vs tors. theta energy: -196.109 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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2148.558339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.558339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.962212 (E_RNA) where: Base-Base interactions energy: -1538.616 where: short stacking energy: -630.774 Base-Backbone interact. energy: 0.428 local terms energy: -613.773816 where: bonds (distance) C4'-P energy: -106.502 bonds (distance) P-C4' energy: -129.038 flat angles C4'-P-C4' energy: -138.134 flat angles P-C4'-P energy: -62.753 tors. eta vs tors. theta energy: -177.346 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2024.820083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.820083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.764962 (E_RNA) where: Base-Base interactions energy: -1453.906 where: short stacking energy: -583.902 Base-Backbone interact. energy: 5.910 local terms energy: -582.768939 where: bonds (distance) C4'-P energy: -91.488 bonds (distance) P-C4' energy: -114.266 flat angles C4'-P-C4' energy: -141.220 flat angles P-C4'-P energy: -76.265 tors. eta vs tors. theta energy: -159.530 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1972.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.865494 (E_RNA) where: Base-Base interactions energy: -1377.289 where: short stacking energy: -537.370 Base-Backbone interact. energy: 0.465 local terms energy: -599.041641 where: bonds (distance) C4'-P energy: -128.572 bonds (distance) P-C4' energy: -133.470 flat angles C4'-P-C4' energy: -124.470 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -149.217 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2747.818544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.818544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.628743 (E_RNA) where: Base-Base interactions energy: -1906.101 where: short stacking energy: -807.611 Base-Backbone interact. energy: -1.302 local terms energy: -844.226031 where: bonds (distance) C4'-P energy: -142.783 bonds (distance) P-C4' energy: -145.933 flat angles C4'-P-C4' energy: -188.563 flat angles P-C4'-P energy: -131.280 tors. eta vs tors. theta energy: -235.666 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2701.704599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.704599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.674983 (E_RNA) where: Base-Base interactions energy: -1890.663 where: short stacking energy: -800.761 Base-Backbone interact. energy: -4.546 local terms energy: -810.465180 where: bonds (distance) C4'-P energy: -140.258 bonds (distance) P-C4' energy: -137.468 flat angles C4'-P-C4' energy: -167.781 flat angles P-C4'-P energy: -126.064 tors. eta vs tors. theta energy: -238.895 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: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2659.153847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.874512 (E_RNA) where: Base-Base interactions energy: -1852.384 where: short stacking energy: -779.149 Base-Backbone interact. energy: -3.844 local terms energy: -805.646708 where: bonds (distance) C4'-P energy: -142.908 bonds (distance) P-C4' energy: -145.535 flat angles C4'-P-C4' energy: -173.966 flat angles P-C4'-P energy: -122.091 tors. eta vs tors. theta energy: -221.147 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: 462 Temperature: 1.050000 Total energy: -2472.588763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.969791 (E_RNA) where: Base-Base interactions energy: -1708.039 where: short stacking energy: -714.401 Base-Backbone interact. energy: -3.107 local terms energy: -765.823648 where: bonds (distance) C4'-P energy: -133.529 bonds (distance) P-C4' energy: -149.363 flat angles C4'-P-C4' energy: -167.335 flat angles P-C4'-P energy: -90.227 tors. eta vs tors. theta energy: -225.370 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2432.383368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.383368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.485633 (E_RNA) where: Base-Base interactions energy: -1703.927 where: short stacking energy: -720.203 Base-Backbone interact. energy: -2.571 local terms energy: -728.987711 where: bonds (distance) C4'-P energy: -126.781 bonds (distance) P-C4' energy: -127.646 flat angles C4'-P-C4' energy: -156.165 flat angles P-C4'-P energy: -120.908 tors. eta vs tors. theta energy: -197.487 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2285.631156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.631156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.182752 (E_RNA) where: Base-Base interactions energy: -1605.904 where: short stacking energy: -680.371 Base-Backbone interact. energy: 0.498 local terms energy: -685.777405 where: bonds (distance) C4'-P energy: -120.999 bonds (distance) P-C4' energy: -133.040 flat angles C4'-P-C4' energy: -159.059 flat angles P-C4'-P energy: -86.467 tors. eta vs tors. theta energy: -186.213 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2192.455940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.455940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.505284 (E_RNA) where: Base-Base interactions energy: -1521.537 where: short stacking energy: -611.895 Base-Backbone interact. energy: -0.579 local terms energy: -674.388829 where: bonds (distance) C4'-P energy: -128.481 bonds (distance) P-C4' energy: -134.665 flat angles C4'-P-C4' energy: -133.493 flat angles P-C4'-P energy: -101.436 tors. eta vs tors. theta energy: -176.314 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2166.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.619512 (E_RNA) where: Base-Base interactions energy: -1518.798 where: short stacking energy: -628.564 Base-Backbone interact. energy: -2.602 local terms energy: -649.219575 where: bonds (distance) C4'-P energy: -120.141 bonds (distance) P-C4' energy: -116.333 flat angles C4'-P-C4' energy: -155.194 flat angles P-C4'-P energy: -80.099 tors. eta vs tors. theta energy: -177.453 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2033.339954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.339954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.623300 (E_RNA) where: Base-Base interactions energy: -1425.738 where: short stacking energy: -566.933 Base-Backbone interact. energy: -0.161 local terms energy: -611.724146 where: bonds (distance) C4'-P energy: -136.890 bonds (distance) P-C4' energy: -108.666 flat angles C4'-P-C4' energy: -124.855 flat angles P-C4'-P energy: -93.101 tors. eta vs tors. theta energy: -148.212 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1863.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.457699 (E_RNA) where: Base-Base interactions energy: -1286.064 where: short stacking energy: -519.193 Base-Backbone interact. energy: -1.758 local terms energy: -580.635999 where: bonds (distance) C4'-P energy: -123.809 bonds (distance) P-C4' energy: -121.494 flat angles C4'-P-C4' energy: -121.023 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -137.593 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2765.994880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.994880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.691300 (E_RNA) where: Base-Base interactions energy: -1913.608 where: short stacking energy: -824.088 Base-Backbone interact. energy: -4.881 local terms energy: -850.202336 where: bonds (distance) C4'-P energy: -156.403 bonds (distance) P-C4' energy: -167.066 flat angles C4'-P-C4' energy: -179.548 flat angles P-C4'-P energy: -100.795 tors. eta vs tors. theta energy: -246.390 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2708.770125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.770125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.682616 (E_RNA) where: Base-Base interactions energy: -1888.684 where: short stacking energy: -809.939 Base-Backbone interact. energy: -4.039 local terms energy: -822.959126 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -145.137 flat angles C4'-P-C4' energy: -177.964 flat angles P-C4'-P energy: -120.830 tors. eta vs tors. theta energy: -250.941 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2635.762024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.762024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.498354 (E_RNA) where: Base-Base interactions energy: -1837.227 where: short stacking energy: -788.575 Base-Backbone interact. energy: -4.213 local terms energy: -799.058521 where: bonds (distance) C4'-P energy: -150.342 bonds (distance) P-C4' energy: -135.362 flat angles C4'-P-C4' energy: -171.964 flat angles P-C4'-P energy: -106.881 tors. eta vs tors. theta energy: -234.510 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: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2512.180396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.180396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.234884 (E_RNA) where: Base-Base interactions energy: -1740.605 where: short stacking energy: -763.896 Base-Backbone interact. energy: -0.146 local terms energy: -774.483662 where: bonds (distance) C4'-P energy: -146.348 bonds (distance) P-C4' energy: -131.640 flat angles C4'-P-C4' energy: -154.258 flat angles P-C4'-P energy: -107.833 tors. eta vs tors. theta energy: -234.405 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2453.273461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.273461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.547092 (E_RNA) where: Base-Base interactions energy: -1703.074 where: short stacking energy: -719.082 Base-Backbone interact. energy: -0.816 local terms energy: -752.657783 where: bonds (distance) C4'-P energy: -128.812 bonds (distance) P-C4' energy: -144.950 flat angles C4'-P-C4' energy: -149.133 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -224.311 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2261.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.080677 (E_RNA) where: Base-Base interactions energy: -1576.685 where: short stacking energy: -635.517 Base-Backbone interact. energy: -2.644 local terms energy: -687.751456 where: bonds (distance) C4'-P energy: -132.752 bonds (distance) P-C4' energy: -131.386 flat angles C4'-P-C4' energy: -141.445 flat angles P-C4'-P energy: -103.893 tors. eta vs tors. theta energy: -178.276 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2178.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.488569 (E_RNA) where: Base-Base interactions energy: -1520.128 where: short stacking energy: -639.095 Base-Backbone interact. energy: -0.667 local terms energy: -660.693468 where: bonds (distance) C4'-P energy: -126.087 bonds (distance) P-C4' energy: -128.670 flat angles C4'-P-C4' energy: -132.247 flat angles P-C4'-P energy: -93.358 tors. eta vs tors. theta energy: -180.331 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2177.295764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.295764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.060873 (E_RNA) where: Base-Base interactions energy: -1506.302 where: short stacking energy: -614.084 Base-Backbone interact. energy: -2.398 local terms energy: -671.360651 where: bonds (distance) C4'-P energy: -126.903 bonds (distance) P-C4' energy: -133.675 flat angles C4'-P-C4' energy: -133.243 flat angles P-C4'-P energy: -86.586 tors. eta vs tors. theta energy: -190.953 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2077.365161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.365161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.888214 (E_RNA) where: Base-Base interactions energy: -1459.886 where: short stacking energy: -589.078 Base-Backbone interact. energy: -3.480 local terms energy: -618.521619 where: bonds (distance) C4'-P energy: -121.116 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -125.633 flat angles P-C4'-P energy: -77.068 tors. eta vs tors. theta energy: -181.523 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1917.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.156246 (E_RNA) where: Base-Base interactions energy: -1343.752 where: short stacking energy: -526.151 Base-Backbone interact. energy: -3.975 local terms energy: -575.429503 where: bonds (distance) C4'-P energy: -122.239 bonds (distance) P-C4' energy: -118.064 flat angles C4'-P-C4' energy: -139.288 flat angles P-C4'-P energy: -69.247 tors. eta vs tors. theta energy: -126.591 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2733.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.971685 (E_RNA) where: Base-Base interactions energy: -1898.656 where: short stacking energy: -811.763 Base-Backbone interact. energy: -4.043 local terms energy: -834.272972 where: bonds (distance) C4'-P energy: -159.893 bonds (distance) P-C4' energy: -150.581 flat angles C4'-P-C4' energy: -165.833 flat angles P-C4'-P energy: -117.501 tors. eta vs tors. theta energy: -240.465 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2692.829998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.829998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.022798 (E_RNA) where: Base-Base interactions energy: -1883.780 where: short stacking energy: -812.787 Base-Backbone interact. energy: -1.974 local terms energy: -810.268939 where: bonds (distance) C4'-P energy: -138.381 bonds (distance) P-C4' energy: -154.749 flat angles C4'-P-C4' energy: -170.959 flat angles P-C4'-P energy: -111.438 tors. eta vs tors. theta energy: -234.742 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2641.869710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.972918 (E_RNA) where: Base-Base interactions energy: -1826.915 where: short stacking energy: -770.540 Base-Backbone interact. energy: -1.457 local terms energy: -816.601815 where: bonds (distance) C4'-P energy: -147.993 bonds (distance) P-C4' energy: -157.287 flat angles C4'-P-C4' energy: -164.641 flat angles P-C4'-P energy: -113.199 tors. eta vs tors. theta energy: -233.482 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2466.002216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.002216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.280027 (E_RNA) where: Base-Base interactions energy: -1727.467 where: short stacking energy: -726.390 Base-Backbone interact. energy: -4.319 local terms energy: -736.494052 where: bonds (distance) C4'-P energy: -147.342 bonds (distance) P-C4' energy: -114.246 flat angles C4'-P-C4' energy: -160.870 flat angles P-C4'-P energy: -102.166 tors. eta vs tors. theta energy: -211.869 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2400.229455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.229455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.369266 (E_RNA) where: Base-Base interactions energy: -1665.631 where: short stacking energy: -686.654 Base-Backbone interact. energy: -1.787 local terms energy: -737.951442 where: bonds (distance) C4'-P energy: -131.308 bonds (distance) P-C4' energy: -143.921 flat angles C4'-P-C4' energy: -163.318 flat angles P-C4'-P energy: -103.693 tors. eta vs tors. theta energy: -195.712 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2240.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.829848 (E_RNA) where: Base-Base interactions energy: -1560.289 where: short stacking energy: -675.064 Base-Backbone interact. energy: 3.583 local terms energy: -688.124315 where: bonds (distance) C4'-P energy: -120.309 bonds (distance) P-C4' energy: -141.098 flat angles C4'-P-C4' energy: -144.037 flat angles P-C4'-P energy: -94.894 tors. eta vs tors. theta energy: -187.786 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2256.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.414613 (E_RNA) where: Base-Base interactions energy: -1572.557 where: short stacking energy: -644.225 Base-Backbone interact. energy: -2.552 local terms energy: -684.305684 where: bonds (distance) C4'-P energy: -131.339 bonds (distance) P-C4' energy: -121.841 flat angles C4'-P-C4' energy: -150.310 flat angles P-C4'-P energy: -89.426 tors. eta vs tors. theta energy: -191.389 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2146.855144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.855144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.367354 (E_RNA) where: Base-Base interactions energy: -1522.220 where: short stacking energy: -637.085 Base-Backbone interact. energy: -2.090 local terms energy: -626.056700 where: bonds (distance) C4'-P energy: -96.936 bonds (distance) P-C4' energy: -119.565 flat angles C4'-P-C4' energy: -137.920 flat angles P-C4'-P energy: -82.178 tors. eta vs tors. theta energy: -189.458 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2049.598722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.598722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.085843 (E_RNA) where: Base-Base interactions energy: -1450.856 where: short stacking energy: -606.819 Base-Backbone interact. energy: 1.225 local terms energy: -602.454671 where: bonds (distance) C4'-P energy: -107.422 bonds (distance) P-C4' energy: -117.608 flat angles C4'-P-C4' energy: -141.372 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -159.840 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1927.749142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.749142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.235894 (E_RNA) where: Base-Base interactions energy: -1340.451 where: short stacking energy: -527.755 Base-Backbone interact. energy: -2.483 local terms energy: -593.302156 where: bonds (distance) C4'-P energy: -108.888 bonds (distance) P-C4' energy: -121.378 flat angles C4'-P-C4' energy: -130.863 flat angles P-C4'-P energy: -90.875 tors. eta vs tors. theta energy: -141.298 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2747.807960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.807960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.679381 (E_RNA) where: Base-Base interactions energy: -1887.628 where: short stacking energy: -800.896 Base-Backbone interact. energy: -3.335 local terms energy: -859.716196 where: bonds (distance) C4'-P energy: -151.935 bonds (distance) P-C4' energy: -161.084 flat angles C4'-P-C4' energy: -184.014 flat angles P-C4'-P energy: -120.879 tors. eta vs tors. theta energy: -241.805 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2692.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.956857 (E_RNA) where: Base-Base interactions energy: -1875.847 where: short stacking energy: -794.148 Base-Backbone interact. energy: -3.818 local terms energy: -817.291878 where: bonds (distance) C4'-P energy: -135.445 bonds (distance) P-C4' energy: -148.866 flat angles C4'-P-C4' energy: -171.464 flat angles P-C4'-P energy: -118.996 tors. eta vs tors. theta energy: -242.522 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2601.162691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.162691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.581751 (E_RNA) where: Base-Base interactions energy: -1805.977 where: short stacking energy: -741.706 Base-Backbone interact. energy: -1.634 local terms energy: -797.970980 where: bonds (distance) C4'-P energy: -150.594 bonds (distance) P-C4' energy: -140.338 flat angles C4'-P-C4' energy: -167.504 flat angles P-C4'-P energy: -111.488 tors. eta vs tors. theta energy: -228.046 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2507.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.318975 (E_RNA) where: Base-Base interactions energy: -1755.305 where: short stacking energy: -739.355 Base-Backbone interact. energy: -0.955 local terms energy: -754.058230 where: bonds (distance) C4'-P energy: -126.465 bonds (distance) P-C4' energy: -134.416 flat angles C4'-P-C4' energy: -175.337 flat angles P-C4'-P energy: -104.307 tors. eta vs tors. theta energy: -213.534 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2383.811324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.811324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.652209 (E_RNA) where: Base-Base interactions energy: -1645.420 where: short stacking energy: -668.014 Base-Backbone interact. energy: -0.144 local terms energy: -743.087693 where: bonds (distance) C4'-P energy: -135.298 bonds (distance) P-C4' energy: -158.102 flat angles C4'-P-C4' energy: -165.429 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -192.363 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2358.840532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.840532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.008982 (E_RNA) where: Base-Base interactions energy: -1617.295 where: short stacking energy: -686.647 Base-Backbone interact. energy: -1.575 local terms energy: -743.138522 where: bonds (distance) C4'-P energy: -142.438 bonds (distance) P-C4' energy: -126.809 flat angles C4'-P-C4' energy: -162.045 flat angles P-C4'-P energy: -106.012 tors. eta vs tors. theta energy: -205.835 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2267.625169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.625169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.582237 (E_RNA) where: Base-Base interactions energy: -1566.379 where: short stacking energy: -678.142 Base-Backbone interact. energy: -1.330 local terms energy: -705.873586 where: bonds (distance) C4'-P energy: -150.367 bonds (distance) P-C4' energy: -134.189 flat angles C4'-P-C4' energy: -139.331 flat angles P-C4'-P energy: -99.973 tors. eta vs tors. theta energy: -182.014 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2065.212348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.212348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.911294 (E_RNA) where: Base-Base interactions energy: -1443.836 where: short stacking energy: -588.245 Base-Backbone interact. energy: -3.080 local terms energy: -628.994796 where: bonds (distance) C4'-P energy: -108.344 bonds (distance) P-C4' energy: -96.945 flat angles C4'-P-C4' energy: -154.693 flat angles P-C4'-P energy: -94.406 tors. eta vs tors. theta energy: -174.607 Dist. restrs. and SS energy: 10.699 (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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2087.400396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.400396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.890971 (E_RNA) where: Base-Base interactions energy: -1457.166 where: short stacking energy: -588.104 Base-Backbone interact. energy: -2.857 local terms energy: -631.867826 where: bonds (distance) C4'-P energy: -114.852 bonds (distance) P-C4' energy: -114.858 flat angles C4'-P-C4' energy: -158.618 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -167.327 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1860.755132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.973594 (E_RNA) where: Base-Base interactions energy: -1299.066 where: short stacking energy: -516.695 Base-Backbone interact. energy: 1.824 local terms energy: -571.731812 where: bonds (distance) C4'-P energy: -113.993 bonds (distance) P-C4' energy: -113.815 flat angles C4'-P-C4' energy: -141.345 flat angles P-C4'-P energy: -83.943 tors. eta vs tors. theta energy: -118.636 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2762.652047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.652047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.376441 (E_RNA) where: Base-Base interactions energy: -1908.719 where: short stacking energy: -827.449 Base-Backbone interact. energy: -0.779 local terms energy: -855.878801 where: bonds (distance) C4'-P energy: -152.966 bonds (distance) P-C4' energy: -155.165 flat angles C4'-P-C4' energy: -177.088 flat angles P-C4'-P energy: -122.562 tors. eta vs tors. theta energy: -248.098 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2709.003409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.003409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.294943 (E_RNA) where: Base-Base interactions energy: -1868.946 where: short stacking energy: -816.199 Base-Backbone interact. energy: -0.756 local terms energy: -842.592896 where: bonds (distance) C4'-P energy: -159.097 bonds (distance) P-C4' energy: -137.344 flat angles C4'-P-C4' energy: -174.169 flat angles P-C4'-P energy: -126.823 tors. eta vs tors. theta energy: -245.160 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2642.501265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.501265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.112656 (E_RNA) where: Base-Base interactions energy: -1848.385 where: short stacking energy: -766.971 Base-Backbone interact. energy: -4.031 local terms energy: -793.697006 where: bonds (distance) C4'-P energy: -134.265 bonds (distance) P-C4' energy: -147.917 flat angles C4'-P-C4' energy: -177.149 flat angles P-C4'-P energy: -106.152 tors. eta vs tors. theta energy: -228.215 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2499.803875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.803875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.504325 (E_RNA) where: Base-Base interactions energy: -1705.714 where: short stacking energy: -738.249 Base-Backbone interact. energy: -0.412 local terms energy: -795.378252 where: bonds (distance) C4'-P energy: -136.855 bonds (distance) P-C4' energy: -145.936 flat angles C4'-P-C4' energy: -163.846 flat angles P-C4'-P energy: -120.163 tors. eta vs tors. theta energy: -228.578 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2407.864810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.864810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.825686 (E_RNA) where: Base-Base interactions energy: -1649.813 where: short stacking energy: -712.301 Base-Backbone interact. energy: -3.262 local terms energy: -756.750655 where: bonds (distance) C4'-P energy: -137.551 bonds (distance) P-C4' energy: -137.606 flat angles C4'-P-C4' energy: -164.247 flat angles P-C4'-P energy: -112.938 tors. eta vs tors. theta energy: -204.408 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2318.268055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.268055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.581868 (E_RNA) where: Base-Base interactions energy: -1579.578 where: short stacking energy: -657.464 Base-Backbone interact. energy: -3.301 local terms energy: -740.703136 where: bonds (distance) C4'-P energy: -152.633 bonds (distance) P-C4' energy: -139.207 flat angles C4'-P-C4' energy: -152.468 flat angles P-C4'-P energy: -108.002 tors. eta vs tors. theta energy: -188.393 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2267.734390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.734390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.714342 (E_RNA) where: Base-Base interactions energy: -1582.369 where: short stacking energy: -668.282 Base-Backbone interact. energy: 0.168 local terms energy: -691.512952 where: bonds (distance) C4'-P energy: -130.823 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -157.976 flat angles P-C4'-P energy: -91.210 tors. eta vs tors. theta energy: -190.781 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2059.092104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.092104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.500922 (E_RNA) where: Base-Base interactions energy: -1434.735 where: short stacking energy: -567.963 Base-Backbone interact. energy: -3.057 local terms energy: -625.709299 where: bonds (distance) C4'-P energy: -109.814 bonds (distance) P-C4' energy: -118.652 flat angles C4'-P-C4' energy: -145.683 flat angles P-C4'-P energy: -90.478 tors. eta vs tors. theta energy: -161.083 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2031.627005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.627005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.731289 (E_RNA) where: Base-Base interactions energy: -1444.610 where: short stacking energy: -585.477 Base-Backbone interact. energy: -1.817 local terms energy: -592.303711 where: bonds (distance) C4'-P energy: -104.921 bonds (distance) P-C4' energy: -105.884 flat angles C4'-P-C4' energy: -137.498 flat angles P-C4'-P energy: -98.031 tors. eta vs tors. theta energy: -145.969 Dist. restrs. and SS energy: 7.104 (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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1923.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.113295 (E_RNA) where: Base-Base interactions energy: -1368.677 where: short stacking energy: -522.447 Base-Backbone interact. energy: 0.192 local terms energy: -560.628450 where: bonds (distance) C4'-P energy: -98.335 bonds (distance) P-C4' energy: -121.346 flat angles C4'-P-C4' energy: -140.755 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -142.276 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2739.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.321331 (E_RNA) where: Base-Base interactions energy: -1905.949 where: short stacking energy: -825.443 Base-Backbone interact. energy: -4.530 local terms energy: -831.841811 where: bonds (distance) C4'-P energy: -142.427 bonds (distance) P-C4' energy: -150.293 flat angles C4'-P-C4' energy: -182.927 flat angles P-C4'-P energy: -112.056 tors. eta vs tors. theta energy: -244.139 Dist. restrs. and SS energy: 2.740 (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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2695.655612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.655612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.235107 (E_RNA) where: Base-Base interactions energy: -1872.010 where: short stacking energy: -776.772 Base-Backbone interact. energy: -3.183 local terms energy: -824.041699 where: bonds (distance) C4'-P energy: -150.606 bonds (distance) P-C4' energy: -142.417 flat angles C4'-P-C4' energy: -164.011 flat angles P-C4'-P energy: -121.589 tors. eta vs tors. theta energy: -245.419 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2612.951944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.951944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.646982 (E_RNA) where: Base-Base interactions energy: -1836.956 where: short stacking energy: -755.637 Base-Backbone interact. energy: -2.347 local terms energy: -775.344159 where: bonds (distance) C4'-P energy: -143.726 bonds (distance) P-C4' energy: -128.207 flat angles C4'-P-C4' energy: -180.992 flat angles P-C4'-P energy: -98.223 tors. eta vs tors. theta energy: -224.197 Dist. restrs. and SS energy: 1.695 (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: 467 Temperature: 1.050000 Total energy: -2470.120205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.120205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.669786 (E_RNA) where: Base-Base interactions energy: -1727.101 where: short stacking energy: -734.940 Base-Backbone interact. energy: -3.906 local terms energy: -742.662502 where: bonds (distance) C4'-P energy: -135.555 bonds (distance) P-C4' energy: -137.732 flat angles C4'-P-C4' energy: -148.685 flat angles P-C4'-P energy: -109.350 tors. eta vs tors. theta energy: -211.341 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2425.606940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.606940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.715577 (E_RNA) where: Base-Base interactions energy: -1680.099 where: short stacking energy: -735.149 Base-Backbone interact. energy: -4.741 local terms energy: -745.875215 where: bonds (distance) C4'-P energy: -140.905 bonds (distance) P-C4' energy: -138.578 flat angles C4'-P-C4' energy: -146.285 flat angles P-C4'-P energy: -99.434 tors. eta vs tors. theta energy: -220.674 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2321.560956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.560956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.706183 (E_RNA) where: Base-Base interactions energy: -1629.066 where: short stacking energy: -694.955 Base-Backbone interact. energy: -0.060 local terms energy: -696.579963 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -131.389 flat angles C4'-P-C4' energy: -152.641 flat angles P-C4'-P energy: -86.729 tors. eta vs tors. theta energy: -200.118 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2256.200704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.200704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.556952 (E_RNA) where: Base-Base interactions energy: -1569.478 where: short stacking energy: -628.535 Base-Backbone interact. energy: -4.535 local terms energy: -686.544068 where: bonds (distance) C4'-P energy: -137.530 bonds (distance) P-C4' energy: -133.677 flat angles C4'-P-C4' energy: -141.755 flat angles P-C4'-P energy: -93.878 tors. eta vs tors. theta energy: -179.704 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2087.101118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.101118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.231163 (E_RNA) where: Base-Base interactions energy: -1463.027 where: short stacking energy: -570.714 Base-Backbone interact. energy: -2.644 local terms energy: -632.559589 where: bonds (distance) C4'-P energy: -129.034 bonds (distance) P-C4' energy: -128.646 flat angles C4'-P-C4' energy: -127.880 flat angles P-C4'-P energy: -87.310 tors. eta vs tors. theta energy: -159.689 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2055.276110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.276110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.458104 (E_RNA) where: Base-Base interactions energy: -1467.784 where: short stacking energy: -584.820 Base-Backbone interact. energy: 3.616 local terms energy: -596.289296 where: bonds (distance) C4'-P energy: -126.203 bonds (distance) P-C4' energy: -104.538 flat angles C4'-P-C4' energy: -129.313 flat angles P-C4'-P energy: -79.602 tors. eta vs tors. theta energy: -156.634 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -2005.162888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.162888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.663806 (E_RNA) where: Base-Base interactions energy: -1382.276 where: short stacking energy: -570.494 Base-Backbone interact. energy: -1.088 local terms energy: -633.299875 where: bonds (distance) C4'-P energy: -117.820 bonds (distance) P-C4' energy: -133.301 flat angles C4'-P-C4' energy: -138.860 flat angles P-C4'-P energy: -76.545 tors. eta vs tors. theta energy: -166.775 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2724.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.186002 (E_RNA) where: Base-Base interactions energy: -1885.499 where: short stacking energy: -811.750 Base-Backbone interact. energy: -3.266 local terms energy: -838.421421 where: bonds (distance) C4'-P energy: -148.770 bonds (distance) P-C4' energy: -140.917 flat angles C4'-P-C4' energy: -183.841 flat angles P-C4'-P energy: -127.537 tors. eta vs tors. theta energy: -237.356 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2717.000410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.000410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.643936 (E_RNA) where: Base-Base interactions energy: -1883.995 where: short stacking energy: -812.192 Base-Backbone interact. energy: -6.630 local terms energy: -828.018424 where: bonds (distance) C4'-P energy: -144.321 bonds (distance) P-C4' energy: -150.351 flat angles C4'-P-C4' energy: -166.341 flat angles P-C4'-P energy: -119.489 tors. eta vs tors. theta energy: -247.516 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2620.781228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.781228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.305924 (E_RNA) where: Base-Base interactions energy: -1807.171 where: short stacking energy: -776.565 Base-Backbone interact. energy: 0.198 local terms energy: -816.332857 where: bonds (distance) C4'-P energy: -137.779 bonds (distance) P-C4' energy: -161.693 flat angles C4'-P-C4' energy: -179.046 flat angles P-C4'-P energy: -104.510 tors. eta vs tors. theta energy: -233.306 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: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2538.316769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.316769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.426665 (E_RNA) where: Base-Base interactions energy: -1745.326 where: short stacking energy: -751.771 Base-Backbone interact. energy: -4.861 local terms energy: -791.239685 where: bonds (distance) C4'-P energy: -138.604 bonds (distance) P-C4' energy: -138.807 flat angles C4'-P-C4' energy: -179.363 flat angles P-C4'-P energy: -113.363 tors. eta vs tors. theta energy: -221.103 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2413.986896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.986896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.215245 (E_RNA) where: Base-Base interactions energy: -1675.789 where: short stacking energy: -714.595 Base-Backbone interact. energy: -1.562 local terms energy: -738.865078 where: bonds (distance) C4'-P energy: -129.851 bonds (distance) P-C4' energy: -133.108 flat angles C4'-P-C4' energy: -159.801 flat angles P-C4'-P energy: -110.798 tors. eta vs tors. theta energy: -205.308 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2342.415859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.415859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.756796 (E_RNA) where: Base-Base interactions energy: -1601.607 where: short stacking energy: -671.865 Base-Backbone interact. energy: -2.865 local terms energy: -742.285039 where: bonds (distance) C4'-P energy: -144.514 bonds (distance) P-C4' energy: -142.569 flat angles C4'-P-C4' energy: -172.716 flat angles P-C4'-P energy: -87.470 tors. eta vs tors. theta energy: -195.015 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2229.573002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.573002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.560776 (E_RNA) where: Base-Base interactions energy: -1572.213 where: short stacking energy: -638.660 Base-Backbone interact. energy: -0.612 local terms energy: -661.735600 where: bonds (distance) C4'-P energy: -116.110 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -143.377 flat angles P-C4'-P energy: -86.367 tors. eta vs tors. theta energy: -180.565 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2142.151036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.151036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.951344 (E_RNA) where: Base-Base interactions energy: -1521.183 where: short stacking energy: -606.176 Base-Backbone interact. energy: 0.279 local terms energy: -628.047789 where: bonds (distance) C4'-P energy: -101.100 bonds (distance) P-C4' energy: -134.399 flat angles C4'-P-C4' energy: -130.404 flat angles P-C4'-P energy: -92.832 tors. eta vs tors. theta energy: -169.313 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2079.461384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.461384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.379391 (E_RNA) where: Base-Base interactions energy: -1448.877 where: short stacking energy: -604.652 Base-Backbone interact. energy: -1.011 local terms energy: -632.492206 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -105.522 flat angles C4'-P-C4' energy: -141.738 flat angles P-C4'-P energy: -95.289 tors. eta vs tors. theta energy: -168.746 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1944.317032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.317032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.360648 (E_RNA) where: Base-Base interactions energy: -1375.422 where: short stacking energy: -539.802 Base-Backbone interact. energy: 2.858 local terms energy: -578.797089 where: bonds (distance) C4'-P energy: -93.975 bonds (distance) P-C4' energy: -116.616 flat angles C4'-P-C4' energy: -139.263 flat angles P-C4'-P energy: -77.648 tors. eta vs tors. theta energy: -151.296 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2731.845486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.845486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.611887 (E_RNA) where: Base-Base interactions energy: -1894.256 where: short stacking energy: -815.944 Base-Backbone interact. energy: -2.940 local terms energy: -836.415401 where: bonds (distance) C4'-P energy: -151.211 bonds (distance) P-C4' energy: -157.570 flat angles C4'-P-C4' energy: -175.001 flat angles P-C4'-P energy: -117.475 tors. eta vs tors. theta energy: -235.158 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2683.443753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.443753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.560636 (E_RNA) where: Base-Base interactions energy: -1860.502 where: short stacking energy: -780.531 Base-Backbone interact. energy: -3.669 local terms energy: -822.389653 where: bonds (distance) C4'-P energy: -148.610 bonds (distance) P-C4' energy: -152.237 flat angles C4'-P-C4' energy: -170.929 flat angles P-C4'-P energy: -110.569 tors. eta vs tors. theta energy: -240.045 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2609.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.635765 (E_RNA) where: Base-Base interactions energy: -1830.767 where: short stacking energy: -767.317 Base-Backbone interact. energy: -4.328 local terms energy: -777.540189 where: bonds (distance) C4'-P energy: -120.985 bonds (distance) P-C4' energy: -153.102 flat angles C4'-P-C4' energy: -171.612 flat angles P-C4'-P energy: -111.104 tors. eta vs tors. theta energy: -220.737 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2539.158860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.158860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.212494 (E_RNA) where: Base-Base interactions energy: -1787.042 where: short stacking energy: -746.954 Base-Backbone interact. energy: 5.192 local terms energy: -760.362552 where: bonds (distance) C4'-P energy: -144.448 bonds (distance) P-C4' energy: -122.467 flat angles C4'-P-C4' energy: -168.583 flat angles P-C4'-P energy: -103.674 tors. eta vs tors. theta energy: -221.189 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2374.843417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.843417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.709525 (E_RNA) where: Base-Base interactions energy: -1634.989 where: short stacking energy: -657.941 Base-Backbone interact. energy: -5.208 local terms energy: -736.512273 where: bonds (distance) C4'-P energy: -133.484 bonds (distance) P-C4' energy: -141.251 flat angles C4'-P-C4' energy: -157.606 flat angles P-C4'-P energy: -104.708 tors. eta vs tors. theta energy: -199.463 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2319.487100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.487100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.596729 (E_RNA) where: Base-Base interactions energy: -1580.414 where: short stacking energy: -659.788 Base-Backbone interact. energy: 2.688 local terms energy: -746.871105 where: bonds (distance) C4'-P energy: -138.671 bonds (distance) P-C4' energy: -129.289 flat angles C4'-P-C4' energy: -155.301 flat angles P-C4'-P energy: -112.959 tors. eta vs tors. theta energy: -210.651 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2208.650405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.650405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.886034 (E_RNA) where: Base-Base interactions energy: -1538.329 where: short stacking energy: -640.575 Base-Backbone interact. energy: -0.040 local terms energy: -674.517478 where: bonds (distance) C4'-P energy: -127.115 bonds (distance) P-C4' energy: -118.512 flat angles C4'-P-C4' energy: -149.214 flat angles P-C4'-P energy: -98.598 tors. eta vs tors. theta energy: -181.078 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2097.295149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.295149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.488294 (E_RNA) where: Base-Base interactions energy: -1469.669 where: short stacking energy: -583.394 Base-Backbone interact. energy: -0.163 local terms energy: -630.656024 where: bonds (distance) C4'-P energy: -118.484 bonds (distance) P-C4' energy: -128.342 flat angles C4'-P-C4' energy: -141.999 flat angles P-C4'-P energy: -85.579 tors. eta vs tors. theta energy: -156.251 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -2078.604614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.604614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.033999 (E_RNA) where: Base-Base interactions energy: -1474.029 where: short stacking energy: -605.521 Base-Backbone interact. energy: 1.946 local terms energy: -612.951684 where: bonds (distance) C4'-P energy: -108.975 bonds (distance) P-C4' energy: -130.613 flat angles C4'-P-C4' energy: -117.721 flat angles P-C4'-P energy: -85.962 tors. eta vs tors. theta energy: -169.681 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1948.351417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.351417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.021517 (E_RNA) where: Base-Base interactions energy: -1349.827 where: short stacking energy: -551.985 Base-Backbone interact. energy: -0.945 local terms energy: -608.249567 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -122.768 flat angles C4'-P-C4' energy: -146.115 flat angles P-C4'-P energy: -67.444 tors. eta vs tors. theta energy: -161.307 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2742.996815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.996815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.412906 (E_RNA) where: Base-Base interactions energy: -1885.256 where: short stacking energy: -799.351 Base-Backbone interact. energy: -3.534 local terms energy: -856.623575 where: bonds (distance) C4'-P energy: -156.701 bonds (distance) P-C4' energy: -154.819 flat angles C4'-P-C4' energy: -170.067 flat angles P-C4'-P energy: -127.291 tors. eta vs tors. theta energy: -247.745 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2688.146898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.146898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.560703 (E_RNA) where: Base-Base interactions energy: -1863.707 where: short stacking energy: -774.608 Base-Backbone interact. energy: -4.228 local terms energy: -822.626066 where: bonds (distance) C4'-P energy: -147.057 bonds (distance) P-C4' energy: -137.711 flat angles C4'-P-C4' energy: -176.746 flat angles P-C4'-P energy: -124.440 tors. eta vs tors. theta energy: -236.672 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2596.370729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.370729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.063662 (E_RNA) where: Base-Base interactions energy: -1809.592 where: short stacking energy: -760.019 Base-Backbone interact. energy: -1.189 local terms energy: -787.283034 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -142.362 flat angles C4'-P-C4' energy: -171.168 flat angles P-C4'-P energy: -118.084 tors. eta vs tors. theta energy: -222.563 Dist. restrs. and SS energy: 1.693 (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: 470 Temperature: 1.050000 Total energy: -2527.427708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.427708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.583999 (E_RNA) where: Base-Base interactions energy: -1739.410 where: short stacking energy: -743.672 Base-Backbone interact. energy: -0.468 local terms energy: -790.706269 where: bonds (distance) C4'-P energy: -133.121 bonds (distance) P-C4' energy: -155.188 flat angles C4'-P-C4' energy: -173.186 flat angles P-C4'-P energy: -104.822 tors. eta vs tors. theta energy: -224.391 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2411.152438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.152438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.075621 (E_RNA) where: Base-Base interactions energy: -1661.789 where: short stacking energy: -691.809 Base-Backbone interact. energy: -4.066 local terms energy: -747.220558 where: bonds (distance) C4'-P energy: -150.795 bonds (distance) P-C4' energy: -135.109 flat angles C4'-P-C4' energy: -151.118 flat angles P-C4'-P energy: -113.127 tors. eta vs tors. theta energy: -197.071 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2285.015176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.015176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.911092 (E_RNA) where: Base-Base interactions energy: -1590.587 where: short stacking energy: -666.949 Base-Backbone interact. energy: -0.177 local terms energy: -697.147067 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -138.603 flat angles C4'-P-C4' energy: -141.765 flat angles P-C4'-P energy: -86.595 tors. eta vs tors. theta energy: -200.438 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2230.737601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.737601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.895978 (E_RNA) where: Base-Base interactions energy: -1565.281 where: short stacking energy: -638.828 Base-Backbone interact. energy: -1.024 local terms energy: -667.590662 where: bonds (distance) C4'-P energy: -104.718 bonds (distance) P-C4' energy: -131.812 flat angles C4'-P-C4' energy: -142.351 flat angles P-C4'-P energy: -97.040 tors. eta vs tors. theta energy: -191.669 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2041.155703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.155703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.385213 (E_RNA) where: Base-Base interactions energy: -1442.733 where: short stacking energy: -576.556 Base-Backbone interact. energy: -0.972 local terms energy: -601.680582 where: bonds (distance) C4'-P energy: -97.449 bonds (distance) P-C4' energy: -129.429 flat angles C4'-P-C4' energy: -134.053 flat angles P-C4'-P energy: -90.879 tors. eta vs tors. theta energy: -149.871 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -2008.163518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.163518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.619839 (E_RNA) where: Base-Base interactions energy: -1403.283 where: short stacking energy: -579.112 Base-Backbone interact. energy: -2.014 local terms energy: -615.323081 where: bonds (distance) C4'-P energy: -129.890 bonds (distance) P-C4' energy: -116.556 flat angles C4'-P-C4' energy: -153.938 flat angles P-C4'-P energy: -70.737 tors. eta vs tors. theta energy: -144.202 Dist. restrs. and SS energy: 12.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1924.346874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.346874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.762902 (E_RNA) where: Base-Base interactions energy: -1393.333 where: short stacking energy: -532.912 Base-Backbone interact. energy: -0.557 local terms energy: -536.873211 where: bonds (distance) C4'-P energy: -105.982 bonds (distance) P-C4' energy: -98.199 flat angles C4'-P-C4' energy: -124.025 flat angles P-C4'-P energy: -65.187 tors. eta vs tors. theta energy: -143.481 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2759.309695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.309695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.890008 (E_RNA) where: Base-Base interactions energy: -1905.306 where: short stacking energy: -812.213 Base-Backbone interact. energy: -2.031 local terms energy: -854.552837 where: bonds (distance) C4'-P energy: -156.424 bonds (distance) P-C4' energy: -152.693 flat angles C4'-P-C4' energy: -179.263 flat angles P-C4'-P energy: -113.010 tors. eta vs tors. theta energy: -253.163 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2671.867752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.867752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.486610 (E_RNA) where: Base-Base interactions energy: -1864.187 where: short stacking energy: -748.176 Base-Backbone interact. energy: -3.287 local terms energy: -808.012217 where: bonds (distance) C4'-P energy: -139.031 bonds (distance) P-C4' energy: -152.500 flat angles C4'-P-C4' energy: -167.630 flat angles P-C4'-P energy: -112.089 tors. eta vs tors. theta energy: -236.762 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2620.687132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.687132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.296736 (E_RNA) where: Base-Base interactions energy: -1822.548 where: short stacking energy: -786.990 Base-Backbone interact. energy: 0.700 local terms energy: -801.448890 where: bonds (distance) C4'-P energy: -123.841 bonds (distance) P-C4' energy: -153.556 flat angles C4'-P-C4' energy: -178.480 flat angles P-C4'-P energy: -110.994 tors. eta vs tors. theta energy: -234.578 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2501.627201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.627201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.613966 (E_RNA) where: Base-Base interactions energy: -1715.807 where: short stacking energy: -727.078 Base-Backbone interact. energy: -3.389 local terms energy: -786.418020 where: bonds (distance) C4'-P energy: -132.810 bonds (distance) P-C4' energy: -142.513 flat angles C4'-P-C4' energy: -162.392 flat angles P-C4'-P energy: -115.423 tors. eta vs tors. theta energy: -233.280 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2394.950565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.950565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.420351 (E_RNA) where: Base-Base interactions energy: -1672.682 where: short stacking energy: -699.862 Base-Backbone interact. energy: -1.153 local terms energy: -725.585776 where: bonds (distance) C4'-P energy: -117.214 bonds (distance) P-C4' energy: -143.886 flat angles C4'-P-C4' energy: -150.908 flat angles P-C4'-P energy: -92.684 tors. eta vs tors. theta energy: -220.895 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2296.288686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.288686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.151834 (E_RNA) where: Base-Base interactions energy: -1630.815 where: short stacking energy: -672.805 Base-Backbone interact. energy: 5.912 local terms energy: -676.248074 where: bonds (distance) C4'-P energy: -126.794 bonds (distance) P-C4' energy: -126.020 flat angles C4'-P-C4' energy: -138.451 flat angles P-C4'-P energy: -95.558 tors. eta vs tors. theta energy: -189.425 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2247.833187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.833187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.917610 (E_RNA) where: Base-Base interactions energy: -1561.120 where: short stacking energy: -646.553 Base-Backbone interact. energy: -1.457 local terms energy: -690.340374 where: bonds (distance) C4'-P energy: -110.826 bonds (distance) P-C4' energy: -138.522 flat angles C4'-P-C4' energy: -148.233 flat angles P-C4'-P energy: -100.974 tors. eta vs tors. theta energy: -191.786 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2178.918395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.918395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.220612 (E_RNA) where: Base-Base interactions energy: -1531.384 where: short stacking energy: -628.842 Base-Backbone interact. energy: -2.309 local terms energy: -650.527560 where: bonds (distance) C4'-P energy: -129.106 bonds (distance) P-C4' energy: -117.498 flat angles C4'-P-C4' energy: -129.598 flat angles P-C4'-P energy: -98.954 tors. eta vs tors. theta energy: -175.372 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2038.610509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.610509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.214766 (E_RNA) where: Base-Base interactions energy: -1459.616 where: short stacking energy: -595.784 Base-Backbone interact. energy: -1.766 local terms energy: -588.832165 where: bonds (distance) C4'-P energy: -95.576 bonds (distance) P-C4' energy: -121.226 flat angles C4'-P-C4' energy: -129.097 flat angles P-C4'-P energy: -87.810 tors. eta vs tors. theta energy: -155.123 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1965.472090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.472090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.901481 (E_RNA) where: Base-Base interactions energy: -1375.592 where: short stacking energy: -552.730 Base-Backbone interact. energy: 0.190 local terms energy: -599.500117 where: bonds (distance) C4'-P energy: -107.775 bonds (distance) P-C4' energy: -123.755 flat angles C4'-P-C4' energy: -140.109 flat angles P-C4'-P energy: -95.250 tors. eta vs tors. theta energy: -132.610 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2746.481304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.481304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.649760 (E_RNA) where: Base-Base interactions energy: -1898.824 where: short stacking energy: -802.837 Base-Backbone interact. energy: -4.063 local terms energy: -845.763134 where: bonds (distance) C4'-P energy: -162.065 bonds (distance) P-C4' energy: -143.294 flat angles C4'-P-C4' energy: -181.188 flat angles P-C4'-P energy: -122.400 tors. eta vs tors. theta energy: -236.816 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2688.173048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.173048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.672591 (E_RNA) where: Base-Base interactions energy: -1879.774 where: short stacking energy: -800.310 Base-Backbone interact. energy: -3.391 local terms energy: -806.507356 where: bonds (distance) C4'-P energy: -138.774 bonds (distance) P-C4' energy: -142.658 flat angles C4'-P-C4' energy: -178.229 flat angles P-C4'-P energy: -113.915 tors. eta vs tors. theta energy: -232.931 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2628.673148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.673148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.445783 (E_RNA) where: Base-Base interactions energy: -1861.065 where: short stacking energy: -779.781 Base-Backbone interact. energy: -2.542 local terms energy: -767.838098 where: bonds (distance) C4'-P energy: -131.085 bonds (distance) P-C4' energy: -141.073 flat angles C4'-P-C4' energy: -172.516 flat angles P-C4'-P energy: -99.491 tors. eta vs tors. theta energy: -223.672 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2534.772092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.772092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.860986 (E_RNA) where: Base-Base interactions energy: -1758.058 where: short stacking energy: -754.291 Base-Backbone interact. energy: 0.427 local terms energy: -780.229432 where: bonds (distance) C4'-P energy: -139.033 bonds (distance) P-C4' energy: -138.392 flat angles C4'-P-C4' energy: -172.943 flat angles P-C4'-P energy: -113.770 tors. eta vs tors. theta energy: -216.091 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2352.067765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.067765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.744576 (E_RNA) where: Base-Base interactions energy: -1626.921 where: short stacking energy: -671.012 Base-Backbone interact. energy: 1.172 local terms energy: -729.995820 where: bonds (distance) C4'-P energy: -122.652 bonds (distance) P-C4' energy: -134.588 flat angles C4'-P-C4' energy: -160.346 flat angles P-C4'-P energy: -102.155 tors. eta vs tors. theta energy: -210.254 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2287.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.919570 (E_RNA) where: Base-Base interactions energy: -1579.251 where: short stacking energy: -655.664 Base-Backbone interact. energy: -3.716 local terms energy: -707.952289 where: bonds (distance) C4'-P energy: -134.306 bonds (distance) P-C4' energy: -141.138 flat angles C4'-P-C4' energy: -157.235 flat angles P-C4'-P energy: -85.706 tors. eta vs tors. theta energy: -189.568 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2228.917542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.917542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.491638 (E_RNA) where: Base-Base interactions energy: -1542.537 where: short stacking energy: -647.124 Base-Backbone interact. energy: -4.241 local terms energy: -685.714353 where: bonds (distance) C4'-P energy: -144.986 bonds (distance) P-C4' energy: -126.449 flat angles C4'-P-C4' energy: -133.852 flat angles P-C4'-P energy: -97.174 tors. eta vs tors. theta energy: -183.253 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2140.183056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.183056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.634993 (E_RNA) where: Base-Base interactions energy: -1470.144 where: short stacking energy: -591.813 Base-Backbone interact. energy: 1.632 local terms energy: -677.122555 where: bonds (distance) C4'-P energy: -123.930 bonds (distance) P-C4' energy: -131.556 flat angles C4'-P-C4' energy: -142.766 flat angles P-C4'-P energy: -97.915 tors. eta vs tors. theta energy: -180.956 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2041.181989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.181989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.996926 (E_RNA) where: Base-Base interactions energy: -1455.446 where: short stacking energy: -600.118 Base-Backbone interact. energy: -3.842 local terms energy: -587.709042 where: bonds (distance) C4'-P energy: -96.098 bonds (distance) P-C4' energy: -116.640 flat angles C4'-P-C4' energy: -122.687 flat angles P-C4'-P energy: -80.393 tors. eta vs tors. theta energy: -171.891 Dist. restrs. and SS energy: 5.815 (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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1990.958846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.958846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.424490 (E_RNA) where: Base-Base interactions energy: -1352.447 where: short stacking energy: -546.239 Base-Backbone interact. energy: -2.149 local terms energy: -642.828125 where: bonds (distance) C4'-P energy: -126.708 bonds (distance) P-C4' energy: -135.482 flat angles C4'-P-C4' energy: -141.222 flat angles P-C4'-P energy: -86.137 tors. eta vs tors. theta energy: -153.279 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2729.208668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.208668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.297411 (E_RNA) where: Base-Base interactions energy: -1879.795 where: short stacking energy: -806.549 Base-Backbone interact. energy: -7.641 local terms energy: -844.860831 where: bonds (distance) C4'-P energy: -153.299 bonds (distance) P-C4' energy: -153.675 flat angles C4'-P-C4' energy: -180.467 flat angles P-C4'-P energy: -119.501 tors. eta vs tors. theta energy: -237.918 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2662.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.653431 (E_RNA) where: Base-Base interactions energy: -1853.309 where: short stacking energy: -763.166 Base-Backbone interact. energy: -3.576 local terms energy: -807.769073 where: bonds (distance) C4'-P energy: -138.689 bonds (distance) P-C4' energy: -137.585 flat angles C4'-P-C4' energy: -177.470 flat angles P-C4'-P energy: -122.891 tors. eta vs tors. theta energy: -231.134 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2615.097418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.352053 (E_RNA) where: Base-Base interactions energy: -1821.648 where: short stacking energy: -767.832 Base-Backbone interact. energy: -3.439 local terms energy: -792.265118 where: bonds (distance) C4'-P energy: -148.510 bonds (distance) P-C4' energy: -133.901 flat angles C4'-P-C4' energy: -168.690 flat angles P-C4'-P energy: -109.665 tors. eta vs tors. theta energy: -231.498 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2496.007611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.007611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.905439 (E_RNA) where: Base-Base interactions energy: -1742.164 where: short stacking energy: -717.042 Base-Backbone interact. energy: -0.932 local terms energy: -755.809496 where: bonds (distance) C4'-P energy: -143.308 bonds (distance) P-C4' energy: -115.591 flat angles C4'-P-C4' energy: -163.922 flat angles P-C4'-P energy: -115.976 tors. eta vs tors. theta energy: -217.013 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2352.688316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.688316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.550123 (E_RNA) where: Base-Base interactions energy: -1638.053 where: short stacking energy: -690.509 Base-Backbone interact. energy: -0.932 local terms energy: -717.565358 where: bonds (distance) C4'-P energy: -117.966 bonds (distance) P-C4' energy: -137.455 flat angles C4'-P-C4' energy: -158.409 flat angles P-C4'-P energy: -101.714 tors. eta vs tors. theta energy: -202.022 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2293.918926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.918926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.018515 (E_RNA) where: Base-Base interactions energy: -1611.936 where: short stacking energy: -642.850 Base-Backbone interact. energy: 2.382 local terms energy: -689.464240 where: bonds (distance) C4'-P energy: -126.394 bonds (distance) P-C4' energy: -130.338 flat angles C4'-P-C4' energy: -155.052 flat angles P-C4'-P energy: -98.287 tors. eta vs tors. theta energy: -179.393 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2204.834696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.834696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.567567 (E_RNA) where: Base-Base interactions energy: -1564.337 where: short stacking energy: -647.326 Base-Backbone interact. energy: -0.785 local terms energy: -646.445282 where: bonds (distance) C4'-P energy: -128.768 bonds (distance) P-C4' energy: -115.918 flat angles C4'-P-C4' energy: -148.613 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -174.950 Dist. restrs. and SS energy: 6.733 (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: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2163.354706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.354706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.726683 (E_RNA) where: Base-Base interactions energy: -1541.705 where: short stacking energy: -625.486 Base-Backbone interact. energy: -1.462 local terms energy: -623.559659 where: bonds (distance) C4'-P energy: -116.959 bonds (distance) P-C4' energy: -102.234 flat angles C4'-P-C4' energy: -145.971 flat angles P-C4'-P energy: -88.913 tors. eta vs tors. theta energy: -169.483 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2050.400031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.400031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.879252 (E_RNA) where: Base-Base interactions energy: -1445.464 where: short stacking energy: -626.334 Base-Backbone interact. energy: 5.792 local terms energy: -619.207397 where: bonds (distance) C4'-P energy: -111.451 bonds (distance) P-C4' energy: -115.282 flat angles C4'-P-C4' energy: -137.099 flat angles P-C4'-P energy: -95.099 tors. eta vs tors. theta energy: -160.277 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1979.745870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.745870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.534181 (E_RNA) where: Base-Base interactions energy: -1403.406 where: short stacking energy: -562.521 Base-Backbone interact. energy: 2.840 local terms energy: -581.968165 where: bonds (distance) C4'-P energy: -119.297 bonds (distance) P-C4' energy: -107.085 flat angles C4'-P-C4' energy: -132.188 flat angles P-C4'-P energy: -81.025 tors. eta vs tors. theta energy: -142.374 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2750.544471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.544471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.926817 (E_RNA) where: Base-Base interactions energy: -1900.425 where: short stacking energy: -811.997 Base-Backbone interact. energy: -2.693 local terms energy: -851.808605 where: bonds (distance) C4'-P energy: -146.088 bonds (distance) P-C4' energy: -159.986 flat angles C4'-P-C4' energy: -175.115 flat angles P-C4'-P energy: -123.885 tors. eta vs tors. theta energy: -246.735 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2678.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.474018 (E_RNA) where: Base-Base interactions energy: -1865.024 where: short stacking energy: -785.189 Base-Backbone interact. energy: -0.409 local terms energy: -818.041634 where: bonds (distance) C4'-P energy: -144.157 bonds (distance) P-C4' energy: -151.239 flat angles C4'-P-C4' energy: -163.640 flat angles P-C4'-P energy: -122.261 tors. eta vs tors. theta energy: -236.745 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: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2588.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.615269 (E_RNA) where: Base-Base interactions energy: -1793.684 where: short stacking energy: -757.443 Base-Backbone interact. energy: -2.150 local terms energy: -796.781049 where: bonds (distance) C4'-P energy: -133.114 bonds (distance) P-C4' energy: -142.414 flat angles C4'-P-C4' energy: -168.771 flat angles P-C4'-P energy: -118.920 tors. eta vs tors. theta energy: -233.562 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2451.261797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.261797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.080026 (E_RNA) where: Base-Base interactions energy: -1708.617 where: short stacking energy: -714.217 Base-Backbone interact. energy: -6.055 local terms energy: -740.407985 where: bonds (distance) C4'-P energy: -131.916 bonds (distance) P-C4' energy: -131.261 flat angles C4'-P-C4' energy: -164.053 flat angles P-C4'-P energy: -102.165 tors. eta vs tors. theta energy: -211.013 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2383.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.476656 (E_RNA) where: Base-Base interactions energy: -1645.991 where: short stacking energy: -699.532 Base-Backbone interact. energy: -0.960 local terms energy: -738.525949 where: bonds (distance) C4'-P energy: -126.598 bonds (distance) P-C4' energy: -134.852 flat angles C4'-P-C4' energy: -157.059 flat angles P-C4'-P energy: -119.375 tors. eta vs tors. theta energy: -200.641 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: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2278.758198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.758198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.751102 (E_RNA) where: Base-Base interactions energy: -1593.195 where: short stacking energy: -645.934 Base-Backbone interact. energy: 3.144 local terms energy: -692.700538 where: bonds (distance) C4'-P energy: -129.245 bonds (distance) P-C4' energy: -141.687 flat angles C4'-P-C4' energy: -143.196 flat angles P-C4'-P energy: -91.173 tors. eta vs tors. theta energy: -187.400 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2214.282801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.282801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.051409 (E_RNA) where: Base-Base interactions energy: -1533.198 where: short stacking energy: -623.383 Base-Backbone interact. energy: -3.426 local terms energy: -682.426832 where: bonds (distance) C4'-P energy: -113.870 bonds (distance) P-C4' energy: -130.683 flat angles C4'-P-C4' energy: -161.400 flat angles P-C4'-P energy: -95.339 tors. eta vs tors. theta energy: -181.135 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2189.143016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.143016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.344320 (E_RNA) where: Base-Base interactions energy: -1503.454 where: short stacking energy: -617.410 Base-Backbone interact. energy: -2.342 local terms energy: -686.548462 where: bonds (distance) C4'-P energy: -129.627 bonds (distance) P-C4' energy: -119.956 flat angles C4'-P-C4' energy: -133.921 flat angles P-C4'-P energy: -110.512 tors. eta vs tors. theta energy: -192.532 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2066.088309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.088309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.959952 (E_RNA) where: Base-Base interactions energy: -1449.951 where: short stacking energy: -587.836 Base-Backbone interact. energy: -0.626 local terms energy: -620.382924 where: bonds (distance) C4'-P energy: -126.998 bonds (distance) P-C4' energy: -114.626 flat angles C4'-P-C4' energy: -130.178 flat angles P-C4'-P energy: -91.956 tors. eta vs tors. theta energy: -156.626 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1984.262080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.262080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.784633 (E_RNA) where: Base-Base interactions energy: -1396.734 where: short stacking energy: -557.373 Base-Backbone interact. energy: 2.330 local terms energy: -602.380231 where: bonds (distance) C4'-P energy: -94.262 bonds (distance) P-C4' energy: -119.443 flat angles C4'-P-C4' energy: -152.391 flat angles P-C4'-P energy: -96.010 tors. eta vs tors. theta energy: -140.273 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2756.351598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.351598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.233475 (E_RNA) where: Base-Base interactions energy: -1899.996 where: short stacking energy: -806.210 Base-Backbone interact. energy: -5.186 local terms energy: -853.050835 where: bonds (distance) C4'-P energy: -149.023 bonds (distance) P-C4' energy: -160.511 flat angles C4'-P-C4' energy: -187.461 flat angles P-C4'-P energy: -109.719 tors. eta vs tors. theta energy: -246.337 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2668.809678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.809678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.408632 (E_RNA) where: Base-Base interactions energy: -1870.824 where: short stacking energy: -777.010 Base-Backbone interact. energy: -2.751 local terms energy: -797.833411 where: bonds (distance) C4'-P energy: -133.322 bonds (distance) P-C4' energy: -145.931 flat angles C4'-P-C4' energy: -168.422 flat angles P-C4'-P energy: -125.306 tors. eta vs tors. theta energy: -224.853 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2594.821224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.821224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.479037 (E_RNA) where: Base-Base interactions energy: -1795.807 where: short stacking energy: -772.615 Base-Backbone interact. energy: 1.154 local terms energy: -802.825215 where: bonds (distance) C4'-P energy: -140.500 bonds (distance) P-C4' energy: -146.433 flat angles C4'-P-C4' energy: -171.059 flat angles P-C4'-P energy: -105.831 tors. eta vs tors. theta energy: -239.002 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2493.215837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.215837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.554108 (E_RNA) where: Base-Base interactions energy: -1726.333 where: short stacking energy: -736.119 Base-Backbone interact. energy: -1.587 local terms energy: -768.633299 where: bonds (distance) C4'-P energy: -141.286 bonds (distance) P-C4' energy: -149.180 flat angles C4'-P-C4' energy: -159.372 flat angles P-C4'-P energy: -110.938 tors. eta vs tors. theta energy: -207.856 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2386.352288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.352288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.275679 (E_RNA) where: Base-Base interactions energy: -1651.386 where: short stacking energy: -689.703 Base-Backbone interact. energy: -2.583 local terms energy: -735.306286 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -146.697 flat angles C4'-P-C4' energy: -158.850 flat angles P-C4'-P energy: -99.616 tors. eta vs tors. theta energy: -203.455 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2265.359754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.359754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.349690 (E_RNA) where: Base-Base interactions energy: -1638.319 where: short stacking energy: -648.434 Base-Backbone interact. energy: -1.594 local terms energy: -628.436745 where: bonds (distance) C4'-P energy: -123.241 bonds (distance) P-C4' energy: -115.713 flat angles C4'-P-C4' energy: -130.173 flat angles P-C4'-P energy: -74.336 tors. eta vs tors. theta energy: -184.973 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2256.101766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.101766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.957597 (E_RNA) where: Base-Base interactions energy: -1550.397 where: short stacking energy: -595.846 Base-Backbone interact. energy: -3.382 local terms energy: -706.179300 where: bonds (distance) C4'-P energy: -135.847 bonds (distance) P-C4' energy: -130.244 flat angles C4'-P-C4' energy: -162.287 flat angles P-C4'-P energy: -89.593 tors. eta vs tors. theta energy: -188.208 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2206.987968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.987968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.261191 (E_RNA) where: Base-Base interactions energy: -1550.324 where: short stacking energy: -650.814 Base-Backbone interact. energy: 0.039 local terms energy: -658.976366 where: bonds (distance) C4'-P energy: -119.577 bonds (distance) P-C4' energy: -105.817 flat angles C4'-P-C4' energy: -141.693 flat angles P-C4'-P energy: -107.187 tors. eta vs tors. theta energy: -184.702 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2025.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.333612 (E_RNA) where: Base-Base interactions energy: -1470.318 where: short stacking energy: -591.571 Base-Backbone interact. energy: -1.161 local terms energy: -558.854572 where: bonds (distance) C4'-P energy: -98.626 bonds (distance) P-C4' energy: -124.473 flat angles C4'-P-C4' energy: -122.444 flat angles P-C4'-P energy: -76.109 tors. eta vs tors. theta energy: -137.202 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -2074.563395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.563395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.752893 (E_RNA) where: Base-Base interactions energy: -1448.527 where: short stacking energy: -606.676 Base-Backbone interact. energy: 5.234 local terms energy: -638.459840 where: bonds (distance) C4'-P energy: -108.744 bonds (distance) P-C4' energy: -131.738 flat angles C4'-P-C4' energy: -145.562 flat angles P-C4'-P energy: -74.266 tors. eta vs tors. theta energy: -178.150 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2765.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.552229 (E_RNA) where: Base-Base interactions energy: -1930.091 where: short stacking energy: -796.048 Base-Backbone interact. energy: 1.223 local terms energy: -837.683502 where: bonds (distance) C4'-P energy: -159.214 bonds (distance) P-C4' energy: -142.980 flat angles C4'-P-C4' energy: -175.508 flat angles P-C4'-P energy: -123.993 tors. eta vs tors. theta energy: -235.988 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2696.574376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.574376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.494888 (E_RNA) where: Base-Base interactions energy: -1886.777 where: short stacking energy: -799.583 Base-Backbone interact. energy: 0.352 local terms energy: -813.069743 where: bonds (distance) C4'-P energy: -140.001 bonds (distance) P-C4' energy: -146.883 flat angles C4'-P-C4' energy: -173.746 flat angles P-C4'-P energy: -110.570 tors. eta vs tors. theta energy: -241.870 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2655.780455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.780455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.702799 (E_RNA) where: Base-Base interactions energy: -1840.861 where: short stacking energy: -788.407 Base-Backbone interact. energy: -5.293 local terms energy: -813.548895 where: bonds (distance) C4'-P energy: -149.561 bonds (distance) P-C4' energy: -147.742 flat angles C4'-P-C4' energy: -176.842 flat angles P-C4'-P energy: -103.816 tors. eta vs tors. theta energy: -235.588 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2464.300538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.300538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.276303 (E_RNA) where: Base-Base interactions energy: -1678.220 where: short stacking energy: -717.347 Base-Backbone interact. energy: -1.612 local terms energy: -787.444468 where: bonds (distance) C4'-P energy: -144.425 bonds (distance) P-C4' energy: -147.748 flat angles C4'-P-C4' energy: -168.813 flat angles P-C4'-P energy: -110.723 tors. eta vs tors. theta energy: -215.737 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: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2390.774670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.774670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.706429 (E_RNA) where: Base-Base interactions energy: -1658.680 where: short stacking energy: -701.471 Base-Backbone interact. energy: 3.208 local terms energy: -739.234082 where: bonds (distance) C4'-P energy: -130.151 bonds (distance) P-C4' energy: -144.392 flat angles C4'-P-C4' energy: -161.724 flat angles P-C4'-P energy: -100.319 tors. eta vs tors. theta energy: -202.648 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2267.773795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.773795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.939884 (E_RNA) where: Base-Base interactions energy: -1549.089 where: short stacking energy: -646.255 Base-Backbone interact. energy: -5.652 local terms energy: -721.199120 where: bonds (distance) C4'-P energy: -126.632 bonds (distance) P-C4' energy: -144.662 flat angles C4'-P-C4' energy: -161.325 flat angles P-C4'-P energy: -114.184 tors. eta vs tors. theta energy: -174.397 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2257.002987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.002987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.636428 (E_RNA) where: Base-Base interactions energy: -1554.199 where: short stacking energy: -669.049 Base-Backbone interact. energy: -2.220 local terms energy: -705.217303 where: bonds (distance) C4'-P energy: -140.908 bonds (distance) P-C4' energy: -135.955 flat angles C4'-P-C4' energy: -149.063 flat angles P-C4'-P energy: -94.063 tors. eta vs tors. theta energy: -185.228 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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2123.762246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.762246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.430548 (E_RNA) where: Base-Base interactions energy: -1485.389 where: short stacking energy: -605.611 Base-Backbone interact. energy: -0.079 local terms energy: -642.962593 where: bonds (distance) C4'-P energy: -112.308 bonds (distance) P-C4' energy: -128.279 flat angles C4'-P-C4' energy: -140.243 flat angles P-C4'-P energy: -94.129 tors. eta vs tors. theta energy: -168.003 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2050.272585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.272585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.313495 (E_RNA) where: Base-Base interactions energy: -1450.186 where: short stacking energy: -591.071 Base-Backbone interact. energy: -3.169 local terms energy: -599.958948 where: bonds (distance) C4'-P energy: -116.206 bonds (distance) P-C4' energy: -119.114 flat angles C4'-P-C4' energy: -136.821 flat angles P-C4'-P energy: -78.279 tors. eta vs tors. theta energy: -149.539 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -2021.605264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.605264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.326862 (E_RNA) where: Base-Base interactions energy: -1420.175 where: short stacking energy: -552.457 Base-Backbone interact. energy: 1.267 local terms energy: -606.418505 where: bonds (distance) C4'-P energy: -96.264 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -138.808 flat angles P-C4'-P energy: -85.624 tors. eta vs tors. theta energy: -164.028 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2757.490913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.490913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.675731 (E_RNA) where: Base-Base interactions energy: -1916.217 where: short stacking energy: -802.317 Base-Backbone interact. energy: 2.298 local terms energy: -845.756498 where: bonds (distance) C4'-P energy: -145.821 bonds (distance) P-C4' energy: -160.439 flat angles C4'-P-C4' energy: -181.968 flat angles P-C4'-P energy: -115.788 tors. eta vs tors. theta energy: -241.740 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2720.022778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.982968 (E_RNA) where: Base-Base interactions energy: -1875.226 where: short stacking energy: -806.495 Base-Backbone interact. energy: -4.183 local terms energy: -845.574420 where: bonds (distance) C4'-P energy: -149.611 bonds (distance) P-C4' energy: -148.705 flat angles C4'-P-C4' energy: -179.675 flat angles P-C4'-P energy: -123.620 tors. eta vs tors. theta energy: -243.964 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2637.413203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.413203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.111876 (E_RNA) where: Base-Base interactions energy: -1832.321 where: short stacking energy: -790.270 Base-Backbone interact. energy: -3.094 local terms energy: -804.696975 where: bonds (distance) C4'-P energy: -153.628 bonds (distance) P-C4' energy: -134.620 flat angles C4'-P-C4' energy: -170.354 flat angles P-C4'-P energy: -116.822 tors. eta vs tors. theta energy: -229.273 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2466.602880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.602880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.909433 (E_RNA) where: Base-Base interactions energy: -1701.415 where: short stacking energy: -738.163 Base-Backbone interact. energy: 0.598 local terms energy: -768.092303 where: bonds (distance) C4'-P energy: -146.065 bonds (distance) P-C4' energy: -140.335 flat angles C4'-P-C4' energy: -156.243 flat angles P-C4'-P energy: -118.836 tors. eta vs tors. theta energy: -206.614 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2449.422469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.422469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.658571 (E_RNA) where: Base-Base interactions energy: -1701.149 where: short stacking energy: -708.849 Base-Backbone interact. energy: -3.033 local terms energy: -748.476834 where: bonds (distance) C4'-P energy: -139.897 bonds (distance) P-C4' energy: -143.706 flat angles C4'-P-C4' energy: -168.800 flat angles P-C4'-P energy: -87.524 tors. eta vs tors. theta energy: -208.550 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2320.110966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.110966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.718798 (E_RNA) where: Base-Base interactions energy: -1624.085 where: short stacking energy: -696.935 Base-Backbone interact. energy: 1.549 local terms energy: -702.182957 where: bonds (distance) C4'-P energy: -137.951 bonds (distance) P-C4' energy: -103.081 flat angles C4'-P-C4' energy: -159.391 flat angles P-C4'-P energy: -99.462 tors. eta vs tors. theta energy: -202.299 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2295.040627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.040627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.380880 (E_RNA) where: Base-Base interactions energy: -1597.658 where: short stacking energy: -665.048 Base-Backbone interact. energy: -0.283 local terms energy: -699.439518 where: bonds (distance) C4'-P energy: -116.609 bonds (distance) P-C4' energy: -130.662 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -110.769 tors. eta vs tors. theta energy: -195.147 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2148.451473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.782557 (E_RNA) where: Base-Base interactions energy: -1502.417 where: short stacking energy: -611.793 Base-Backbone interact. energy: -2.239 local terms energy: -646.126396 where: bonds (distance) C4'-P energy: -131.742 bonds (distance) P-C4' energy: -128.911 flat angles C4'-P-C4' energy: -145.120 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -162.168 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -2095.215770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.215770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.069300 (E_RNA) where: Base-Base interactions energy: -1448.539 where: short stacking energy: -600.604 Base-Backbone interact. energy: -1.137 local terms energy: -649.393478 where: bonds (distance) C4'-P energy: -99.925 bonds (distance) P-C4' energy: -125.923 flat angles C4'-P-C4' energy: -152.474 flat angles P-C4'-P energy: -93.168 tors. eta vs tors. theta energy: -177.903 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -2007.041944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.041944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.523029 (E_RNA) where: Base-Base interactions energy: -1414.261 where: short stacking energy: -579.387 Base-Backbone interact. energy: 0.916 local terms energy: -600.178068 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -104.652 flat angles C4'-P-C4' energy: -137.857 flat angles P-C4'-P energy: -70.029 tors. eta vs tors. theta energy: -173.944 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2755.982712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.982712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.638625 (E_RNA) where: Base-Base interactions energy: -1916.300 where: short stacking energy: -807.384 Base-Backbone interact. energy: -5.329 local terms energy: -837.009526 where: bonds (distance) C4'-P energy: -162.979 bonds (distance) P-C4' energy: -151.116 flat angles C4'-P-C4' energy: -179.609 flat angles P-C4'-P energy: -111.456 tors. eta vs tors. theta energy: -231.850 Dist. restrs. and SS energy: 2.656 (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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2706.239288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.239288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.806817 (E_RNA) where: Base-Base interactions energy: -1872.985 where: short stacking energy: -784.502 Base-Backbone interact. energy: -0.961 local terms energy: -835.861409 where: bonds (distance) C4'-P energy: -140.961 bonds (distance) P-C4' energy: -160.713 flat angles C4'-P-C4' energy: -168.430 flat angles P-C4'-P energy: -122.126 tors. eta vs tors. theta energy: -243.632 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2621.029997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.029997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.046278 (E_RNA) where: Base-Base interactions energy: -1834.081 where: short stacking energy: -757.497 Base-Backbone interact. energy: -3.269 local terms energy: -786.695771 where: bonds (distance) C4'-P energy: -133.563 bonds (distance) P-C4' energy: -154.629 flat angles C4'-P-C4' energy: -157.706 flat angles P-C4'-P energy: -117.384 tors. eta vs tors. theta energy: -223.414 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2460.862998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.862998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.089718 (E_RNA) where: Base-Base interactions energy: -1690.321 where: short stacking energy: -721.421 Base-Backbone interact. energy: -2.946 local terms energy: -771.822750 where: bonds (distance) C4'-P energy: -130.758 bonds (distance) P-C4' energy: -153.706 flat angles C4'-P-C4' energy: -163.010 flat angles P-C4'-P energy: -104.861 tors. eta vs tors. theta energy: -219.487 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2448.470270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.470270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.511498 (E_RNA) where: Base-Base interactions energy: -1715.998 where: short stacking energy: -703.227 Base-Backbone interact. energy: -4.711 local terms energy: -729.802171 where: bonds (distance) C4'-P energy: -131.496 bonds (distance) P-C4' energy: -132.703 flat angles C4'-P-C4' energy: -150.451 flat angles P-C4'-P energy: -95.946 tors. eta vs tors. theta energy: -219.207 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2277.407022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.407022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.885827 (E_RNA) where: Base-Base interactions energy: -1571.572 where: short stacking energy: -676.283 Base-Backbone interact. energy: -0.735 local terms energy: -707.578657 where: bonds (distance) C4'-P energy: -131.532 bonds (distance) P-C4' energy: -136.824 flat angles C4'-P-C4' energy: -138.248 flat angles P-C4'-P energy: -101.034 tors. eta vs tors. theta energy: -199.940 Dist. restrs. and SS energy: 2.479 (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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2238.424052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.424052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.865815 (E_RNA) where: Base-Base interactions energy: -1541.386 where: short stacking energy: -642.085 Base-Backbone interact. energy: -2.725 local terms energy: -704.754210 where: bonds (distance) C4'-P energy: -118.825 bonds (distance) P-C4' energy: -138.655 flat angles C4'-P-C4' energy: -151.299 flat angles P-C4'-P energy: -102.558 tors. eta vs tors. theta energy: -193.416 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2132.169650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.169650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.759389 (E_RNA) where: Base-Base interactions energy: -1502.522 where: short stacking energy: -619.595 Base-Backbone interact. energy: -3.882 local terms energy: -629.355700 where: bonds (distance) C4'-P energy: -125.008 bonds (distance) P-C4' energy: -111.588 flat angles C4'-P-C4' energy: -138.634 flat angles P-C4'-P energy: -73.336 tors. eta vs tors. theta energy: -180.789 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2085.306076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.306076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.340783 (E_RNA) where: Base-Base interactions energy: -1478.561 where: short stacking energy: -621.583 Base-Backbone interact. energy: -1.544 local terms energy: -609.236148 where: bonds (distance) C4'-P energy: -112.135 bonds (distance) P-C4' energy: -121.060 flat angles C4'-P-C4' energy: -124.144 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -180.753 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1957.298859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.298859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.744868 (E_RNA) where: Base-Base interactions energy: -1390.443 where: short stacking energy: -541.531 Base-Backbone interact. energy: -2.636 local terms energy: -571.666598 where: bonds (distance) C4'-P energy: -123.050 bonds (distance) P-C4' energy: -97.643 flat angles C4'-P-C4' energy: -129.176 flat angles P-C4'-P energy: -77.842 tors. eta vs tors. theta energy: -143.957 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2770.488565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.488565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.057663 (E_RNA) where: Base-Base interactions energy: -1910.448 where: short stacking energy: -815.610 Base-Backbone interact. energy: -4.099 local terms energy: -858.510115 where: bonds (distance) C4'-P energy: -154.806 bonds (distance) P-C4' energy: -161.202 flat angles C4'-P-C4' energy: -171.298 flat angles P-C4'-P energy: -124.294 tors. eta vs tors. theta energy: -246.910 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2684.135794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.135794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.929367 (E_RNA) where: Base-Base interactions energy: -1881.138 where: short stacking energy: -810.911 Base-Backbone interact. energy: -3.210 local terms energy: -803.581247 where: bonds (distance) C4'-P energy: -142.957 bonds (distance) P-C4' energy: -136.433 flat angles C4'-P-C4' energy: -162.581 flat angles P-C4'-P energy: -113.778 tors. eta vs tors. theta energy: -247.832 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2631.122277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.122277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.738896 (E_RNA) where: Base-Base interactions energy: -1820.209 where: short stacking energy: -770.467 Base-Backbone interact. energy: -3.281 local terms energy: -809.249715 where: bonds (distance) C4'-P energy: -133.760 bonds (distance) P-C4' energy: -152.045 flat angles C4'-P-C4' energy: -170.025 flat angles P-C4'-P energy: -124.441 tors. eta vs tors. theta energy: -228.979 Dist. restrs. and SS energy: 1.617 (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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2467.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.436830 (E_RNA) where: Base-Base interactions energy: -1713.180 where: short stacking energy: -744.955 Base-Backbone interact. energy: -1.647 local terms energy: -754.610287 where: bonds (distance) C4'-P energy: -126.941 bonds (distance) P-C4' energy: -131.007 flat angles C4'-P-C4' energy: -160.837 flat angles P-C4'-P energy: -113.037 tors. eta vs tors. theta energy: -222.789 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2458.693162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.693162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.427131 (E_RNA) where: Base-Base interactions energy: -1660.291 where: short stacking energy: -710.325 Base-Backbone interact. energy: -2.207 local terms energy: -799.929028 where: bonds (distance) C4'-P energy: -141.827 bonds (distance) P-C4' energy: -151.511 flat angles C4'-P-C4' energy: -173.831 flat angles P-C4'-P energy: -113.347 tors. eta vs tors. theta energy: -219.413 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2267.170782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.170782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.706819 (E_RNA) where: Base-Base interactions energy: -1589.143 where: short stacking energy: -665.537 Base-Backbone interact. energy: 0.809 local terms energy: -685.372862 where: bonds (distance) C4'-P energy: -132.856 bonds (distance) P-C4' energy: -145.703 flat angles C4'-P-C4' energy: -150.273 flat angles P-C4'-P energy: -71.972 tors. eta vs tors. theta energy: -184.569 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2295.081369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.081369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.204140 (E_RNA) where: Base-Base interactions energy: -1613.379 where: short stacking energy: -655.420 Base-Backbone interact. energy: 0.849 local terms energy: -685.674079 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -141.273 flat angles C4'-P-C4' energy: -146.973 flat angles P-C4'-P energy: -88.248 tors. eta vs tors. theta energy: -203.990 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2100.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.193260 (E_RNA) where: Base-Base interactions energy: -1470.352 where: short stacking energy: -591.156 Base-Backbone interact. energy: 0.508 local terms energy: -636.349721 where: bonds (distance) C4'-P energy: -115.116 bonds (distance) P-C4' energy: -128.023 flat angles C4'-P-C4' energy: -142.385 flat angles P-C4'-P energy: -78.495 tors. eta vs tors. theta energy: -172.331 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -2076.930831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.930831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.738270 (E_RNA) where: Base-Base interactions energy: -1456.385 where: short stacking energy: -585.280 Base-Backbone interact. energy: 3.949 local terms energy: -627.302778 where: bonds (distance) C4'-P energy: -118.019 bonds (distance) P-C4' energy: -130.059 flat angles C4'-P-C4' energy: -121.699 flat angles P-C4'-P energy: -99.454 tors. eta vs tors. theta energy: -158.071 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1966.169085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.169085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.344450 (E_RNA) where: Base-Base interactions energy: -1353.561 where: short stacking energy: -523.361 Base-Backbone interact. energy: 3.649 local terms energy: -621.431744 where: bonds (distance) C4'-P energy: -133.541 bonds (distance) P-C4' energy: -126.143 flat angles C4'-P-C4' energy: -125.906 flat angles P-C4'-P energy: -94.552 tors. eta vs tors. theta energy: -141.290 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2766.093149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.016236 (E_RNA) where: Base-Base interactions energy: -1934.486 where: short stacking energy: -834.374 Base-Backbone interact. energy: -5.507 local terms energy: -830.023120 where: bonds (distance) C4'-P energy: -143.881 bonds (distance) P-C4' energy: -144.276 flat angles C4'-P-C4' energy: -185.951 flat angles P-C4'-P energy: -116.261 tors. eta vs tors. theta energy: -239.654 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2689.126833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.126833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.227054 (E_RNA) where: Base-Base interactions energy: -1901.042 where: short stacking energy: -811.606 Base-Backbone interact. energy: -0.019 local terms energy: -790.166613 where: bonds (distance) C4'-P energy: -113.275 bonds (distance) P-C4' energy: -147.456 flat angles C4'-P-C4' energy: -171.229 flat angles P-C4'-P energy: -115.107 tors. eta vs tors. theta energy: -243.099 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2624.058257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.058257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.315948 (E_RNA) where: Base-Base interactions energy: -1838.276 where: short stacking energy: -803.978 Base-Backbone interact. energy: -0.372 local terms energy: -787.668195 where: bonds (distance) C4'-P energy: -147.328 bonds (distance) P-C4' energy: -142.574 flat angles C4'-P-C4' energy: -167.087 flat angles P-C4'-P energy: -89.364 tors. eta vs tors. theta energy: -241.316 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2493.633583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.911028 (E_RNA) where: Base-Base interactions energy: -1705.089 where: short stacking energy: -712.702 Base-Backbone interact. energy: -1.829 local terms energy: -789.992794 where: bonds (distance) C4'-P energy: -150.525 bonds (distance) P-C4' energy: -144.540 flat angles C4'-P-C4' energy: -173.789 flat angles P-C4'-P energy: -108.286 tors. eta vs tors. theta energy: -212.853 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2459.559259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.559259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.217629 (E_RNA) where: Base-Base interactions energy: -1699.169 where: short stacking energy: -747.598 Base-Backbone interact. energy: -0.792 local terms energy: -768.256457 where: bonds (distance) C4'-P energy: -123.594 bonds (distance) P-C4' energy: -142.095 flat angles C4'-P-C4' energy: -163.748 flat angles P-C4'-P energy: -111.461 tors. eta vs tors. theta energy: -227.359 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2306.034998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.034998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.469993 (E_RNA) where: Base-Base interactions energy: -1610.657 where: short stacking energy: -677.542 Base-Backbone interact. energy: -5.161 local terms energy: -695.651908 where: bonds (distance) C4'-P energy: -133.161 bonds (distance) P-C4' energy: -150.351 flat angles C4'-P-C4' energy: -145.192 flat angles P-C4'-P energy: -87.451 tors. eta vs tors. theta energy: -179.497 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2255.048116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.048116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.936248 (E_RNA) where: Base-Base interactions energy: -1562.562 where: short stacking energy: -657.026 Base-Backbone interact. energy: 0.977 local terms energy: -699.351952 where: bonds (distance) C4'-P energy: -131.692 bonds (distance) P-C4' energy: -146.253 flat angles C4'-P-C4' energy: -136.862 flat angles P-C4'-P energy: -97.506 tors. eta vs tors. theta energy: -187.038 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2110.603591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.603591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.489162 (E_RNA) where: Base-Base interactions energy: -1487.490 where: short stacking energy: -601.628 Base-Backbone interact. energy: -3.509 local terms energy: -623.489934 where: bonds (distance) C4'-P energy: -104.824 bonds (distance) P-C4' energy: -127.901 flat angles C4'-P-C4' energy: -134.555 flat angles P-C4'-P energy: -84.582 tors. eta vs tors. theta energy: -171.628 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2051.556798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.556798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.450994 (E_RNA) where: Base-Base interactions energy: -1445.048 where: short stacking energy: -601.774 Base-Backbone interact. energy: -2.100 local terms energy: -608.302206 where: bonds (distance) C4'-P energy: -107.992 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -136.220 flat angles P-C4'-P energy: -78.694 tors. eta vs tors. theta energy: -177.694 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1977.908454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.908454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.004368 (E_RNA) where: Base-Base interactions energy: -1412.942 where: short stacking energy: -541.421 Base-Backbone interact. energy: 0.042 local terms energy: -569.104251 where: bonds (distance) C4'-P energy: -118.861 bonds (distance) P-C4' energy: -111.728 flat angles C4'-P-C4' energy: -127.320 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -140.863 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2774.860028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.860028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.924520 (E_RNA) where: Base-Base interactions energy: -1928.280 where: short stacking energy: -803.146 Base-Backbone interact. energy: -4.306 local terms energy: -843.337919 where: bonds (distance) C4'-P energy: -151.584 bonds (distance) P-C4' energy: -153.129 flat angles C4'-P-C4' energy: -178.959 flat angles P-C4'-P energy: -122.560 tors. eta vs tors. theta energy: -237.106 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2691.462829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.462829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.526075 (E_RNA) where: Base-Base interactions energy: -1844.808 where: short stacking energy: -799.100 Base-Backbone interact. energy: -2.345 local terms energy: -846.373469 where: bonds (distance) C4'-P energy: -149.899 bonds (distance) P-C4' energy: -164.317 flat angles C4'-P-C4' energy: -178.057 flat angles P-C4'-P energy: -112.116 tors. eta vs tors. theta energy: -241.985 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2662.244494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.244494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.322932 (E_RNA) where: Base-Base interactions energy: -1858.197 where: short stacking energy: -772.561 Base-Backbone interact. energy: -3.110 local terms energy: -802.016790 where: bonds (distance) C4'-P energy: -135.294 bonds (distance) P-C4' energy: -150.965 flat angles C4'-P-C4' energy: -174.976 flat angles P-C4'-P energy: -107.821 tors. eta vs tors. theta energy: -232.962 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2468.605292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.605292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.534534 (E_RNA) where: Base-Base interactions energy: -1709.744 where: short stacking energy: -714.427 Base-Backbone interact. energy: 0.134 local terms energy: -761.924508 where: bonds (distance) C4'-P energy: -136.931 bonds (distance) P-C4' energy: -149.181 flat angles C4'-P-C4' energy: -149.283 flat angles P-C4'-P energy: -109.583 tors. eta vs tors. theta energy: -216.947 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2411.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.706822 (E_RNA) where: Base-Base interactions energy: -1676.632 where: short stacking energy: -724.991 Base-Backbone interact. energy: -0.380 local terms energy: -737.695510 where: bonds (distance) C4'-P energy: -139.992 bonds (distance) P-C4' energy: -146.988 flat angles C4'-P-C4' energy: -148.148 flat angles P-C4'-P energy: -88.737 tors. eta vs tors. theta energy: -213.831 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2348.241098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.241098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.297876 (E_RNA) where: Base-Base interactions energy: -1660.762 where: short stacking energy: -680.045 Base-Backbone interact. energy: -0.577 local terms energy: -690.958957 where: bonds (distance) C4'-P energy: -106.844 bonds (distance) P-C4' energy: -137.864 flat angles C4'-P-C4' energy: -147.614 flat angles P-C4'-P energy: -104.243 tors. eta vs tors. theta energy: -194.394 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2255.832478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.832478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.513741 (E_RNA) where: Base-Base interactions energy: -1563.769 where: short stacking energy: -634.545 Base-Backbone interact. energy: -0.719 local terms energy: -695.026095 where: bonds (distance) C4'-P energy: -124.110 bonds (distance) P-C4' energy: -132.053 flat angles C4'-P-C4' energy: -145.349 flat angles P-C4'-P energy: -113.051 tors. eta vs tors. theta energy: -180.462 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2101.394328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.394328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.256449 (E_RNA) where: Base-Base interactions energy: -1480.841 where: short stacking energy: -563.886 Base-Backbone interact. energy: -1.063 local terms energy: -623.352322 where: bonds (distance) C4'-P energy: -122.630 bonds (distance) P-C4' energy: -130.386 flat angles C4'-P-C4' energy: -142.266 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -145.854 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2075.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.222171 (E_RNA) where: Base-Base interactions energy: -1493.732 where: short stacking energy: -594.898 Base-Backbone interact. energy: 0.752 local terms energy: -586.242287 where: bonds (distance) C4'-P energy: -105.694 bonds (distance) P-C4' energy: -114.396 flat angles C4'-P-C4' energy: -134.617 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: -161.400 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -2008.498261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.498261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.240539 (E_RNA) where: Base-Base interactions energy: -1429.650 where: short stacking energy: -571.501 Base-Backbone interact. energy: -0.908 local terms energy: -581.683348 where: bonds (distance) C4'-P energy: -111.079 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -132.767 flat angles P-C4'-P energy: -62.228 tors. eta vs tors. theta energy: -161.254 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2786.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.816699 (E_RNA) where: Base-Base interactions energy: -1952.926 where: short stacking energy: -823.021 Base-Backbone interact. energy: -6.041 local terms energy: -830.848989 where: bonds (distance) C4'-P energy: -142.862 bonds (distance) P-C4' energy: -154.099 flat angles C4'-P-C4' energy: -171.293 flat angles P-C4'-P energy: -121.915 tors. eta vs tors. theta energy: -240.680 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2706.601995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.601995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.707285 (E_RNA) where: Base-Base interactions energy: -1884.147 where: short stacking energy: -810.641 Base-Backbone interact. energy: -2.408 local terms energy: -822.152530 where: bonds (distance) C4'-P energy: -130.615 bonds (distance) P-C4' energy: -158.222 flat angles C4'-P-C4' energy: -174.490 flat angles P-C4'-P energy: -109.572 tors. eta vs tors. theta energy: -249.254 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2653.254078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.254078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.225630 (E_RNA) where: Base-Base interactions energy: -1818.220 where: short stacking energy: -765.057 Base-Backbone interact. energy: -2.991 local terms energy: -836.014001 where: bonds (distance) C4'-P energy: -148.301 bonds (distance) P-C4' energy: -147.988 flat angles C4'-P-C4' energy: -183.974 flat angles P-C4'-P energy: -125.945 tors. eta vs tors. theta energy: -229.806 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2453.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.243803 (E_RNA) where: Base-Base interactions energy: -1710.050 where: short stacking energy: -723.795 Base-Backbone interact. energy: -0.338 local terms energy: -745.855627 where: bonds (distance) C4'-P energy: -142.284 bonds (distance) P-C4' energy: -133.899 flat angles C4'-P-C4' energy: -156.696 flat angles P-C4'-P energy: -93.223 tors. eta vs tors. theta energy: -219.754 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: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2373.278222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.278222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.663440 (E_RNA) where: Base-Base interactions energy: -1658.144 where: short stacking energy: -674.875 Base-Backbone interact. energy: -4.316 local terms energy: -714.204099 where: bonds (distance) C4'-P energy: -127.714 bonds (distance) P-C4' energy: -140.757 flat angles C4'-P-C4' energy: -151.245 flat angles P-C4'-P energy: -94.519 tors. eta vs tors. theta energy: -199.969 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: 482 Temperature: 1.150000 Total energy: -2298.095012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.095012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.995423 (E_RNA) where: Base-Base interactions energy: -1607.503 where: short stacking energy: -680.982 Base-Backbone interact. energy: -2.957 local terms energy: -690.534739 where: bonds (distance) C4'-P energy: -143.304 bonds (distance) P-C4' energy: -127.117 flat angles C4'-P-C4' energy: -149.292 flat angles P-C4'-P energy: -85.362 tors. eta vs tors. theta energy: -185.460 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2173.762729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.762729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.067986 (E_RNA) where: Base-Base interactions energy: -1529.116 where: short stacking energy: -617.768 Base-Backbone interact. energy: 0.517 local terms energy: -651.469079 where: bonds (distance) C4'-P energy: -121.183 bonds (distance) P-C4' energy: -129.232 flat angles C4'-P-C4' energy: -148.683 flat angles P-C4'-P energy: -87.580 tors. eta vs tors. theta energy: -164.791 Dist. restrs. and SS energy: 6.305 (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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2085.945488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.945488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.706104 (E_RNA) where: Base-Base interactions energy: -1468.077 where: short stacking energy: -585.800 Base-Backbone interact. energy: 4.681 local terms energy: -626.310631 where: bonds (distance) C4'-P energy: -125.577 bonds (distance) P-C4' energy: -121.440 flat angles C4'-P-C4' energy: -142.415 flat angles P-C4'-P energy: -97.373 tors. eta vs tors. theta energy: -139.505 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -2025.890667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.890667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.512259 (E_RNA) where: Base-Base interactions energy: -1439.652 where: short stacking energy: -586.582 Base-Backbone interact. energy: 3.427 local terms energy: -594.287018 where: bonds (distance) C4'-P energy: -103.158 bonds (distance) P-C4' energy: -102.784 flat angles C4'-P-C4' energy: -143.330 flat angles P-C4'-P energy: -86.852 tors. eta vs tors. theta energy: -158.163 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1986.283567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.283567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.595473 (E_RNA) where: Base-Base interactions energy: -1381.917 where: short stacking energy: -560.559 Base-Backbone interact. energy: -4.465 local terms energy: -604.212641 where: bonds (distance) C4'-P energy: -113.587 bonds (distance) P-C4' energy: -134.308 flat angles C4'-P-C4' energy: -129.760 flat angles P-C4'-P energy: -69.126 tors. eta vs tors. theta energy: -157.432 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2760.980981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.937762 (E_RNA) where: Base-Base interactions energy: -1929.115 where: short stacking energy: -813.476 Base-Backbone interact. energy: -1.101 local terms energy: -834.722134 where: bonds (distance) C4'-P energy: -133.289 bonds (distance) P-C4' energy: -158.900 flat angles C4'-P-C4' energy: -176.144 flat angles P-C4'-P energy: -122.620 tors. eta vs tors. theta energy: -243.770 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2680.037839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.037839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.714345 (E_RNA) where: Base-Base interactions energy: -1868.533 where: short stacking energy: -790.967 Base-Backbone interact. energy: -4.705 local terms energy: -809.476157 where: bonds (distance) C4'-P energy: -127.248 bonds (distance) P-C4' energy: -145.299 flat angles C4'-P-C4' energy: -177.760 flat angles P-C4'-P energy: -125.746 tors. eta vs tors. theta energy: -233.423 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2635.657810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.657810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.117653 (E_RNA) where: Base-Base interactions energy: -1840.680 where: short stacking energy: -777.144 Base-Backbone interact. energy: -3.190 local terms energy: -793.248075 where: bonds (distance) C4'-P energy: -133.125 bonds (distance) P-C4' energy: -133.199 flat angles C4'-P-C4' energy: -180.747 flat angles P-C4'-P energy: -103.588 tors. eta vs tors. theta energy: -242.589 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2474.642924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.642924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.553245 (E_RNA) where: Base-Base interactions energy: -1728.540 where: short stacking energy: -761.922 Base-Backbone interact. energy: -3.482 local terms energy: -744.530960 where: bonds (distance) C4'-P energy: -116.772 bonds (distance) P-C4' energy: -143.353 flat angles C4'-P-C4' energy: -160.177 flat angles P-C4'-P energy: -99.187 tors. eta vs tors. theta energy: -225.042 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2385.153134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.153134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.778143 (E_RNA) where: Base-Base interactions energy: -1681.669 where: short stacking energy: -692.850 Base-Backbone interact. energy: -3.673 local terms energy: -702.435522 where: bonds (distance) C4'-P energy: -134.172 bonds (distance) P-C4' energy: -124.954 flat angles C4'-P-C4' energy: -152.994 flat angles P-C4'-P energy: -103.356 tors. eta vs tors. theta energy: -186.959 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: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2329.174893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.174893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.469801 (E_RNA) where: Base-Base interactions energy: -1590.948 where: short stacking energy: -673.646 Base-Backbone interact. energy: -3.098 local terms energy: -740.423159 where: bonds (distance) C4'-P energy: -139.409 bonds (distance) P-C4' energy: -137.690 flat angles C4'-P-C4' energy: -164.830 flat angles P-C4'-P energy: -97.841 tors. eta vs tors. theta energy: -200.654 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2209.238398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.238398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.391927 (E_RNA) where: Base-Base interactions energy: -1549.662 where: short stacking energy: -646.685 Base-Backbone interact. energy: 3.321 local terms energy: -666.051274 where: bonds (distance) C4'-P energy: -127.622 bonds (distance) P-C4' energy: -130.411 flat angles C4'-P-C4' energy: -137.134 flat angles P-C4'-P energy: -74.093 tors. eta vs tors. theta energy: -196.791 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2104.656310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.656310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.190751 (E_RNA) where: Base-Base interactions energy: -1463.354 where: short stacking energy: -592.909 Base-Backbone interact. energy: -2.762 local terms energy: -642.075556 where: bonds (distance) C4'-P energy: -115.199 bonds (distance) P-C4' energy: -116.781 flat angles C4'-P-C4' energy: -145.681 flat angles P-C4'-P energy: -90.748 tors. eta vs tors. theta energy: -173.667 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2026.150123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.021452 (E_RNA) where: Base-Base interactions energy: -1466.440 where: short stacking energy: -578.529 Base-Backbone interact. energy: -2.343 local terms energy: -563.238746 where: bonds (distance) C4'-P energy: -100.201 bonds (distance) P-C4' energy: -111.008 flat angles C4'-P-C4' energy: -132.200 flat angles P-C4'-P energy: -76.524 tors. eta vs tors. theta energy: -143.306 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1985.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.039273 (E_RNA) where: Base-Base interactions energy: -1379.217 where: short stacking energy: -531.199 Base-Backbone interact. energy: 1.452 local terms energy: -612.274420 where: bonds (distance) C4'-P energy: -136.029 bonds (distance) P-C4' energy: -119.248 flat angles C4'-P-C4' energy: -143.564 flat angles P-C4'-P energy: -72.411 tors. eta vs tors. theta energy: -141.021 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2773.762745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.762745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.703345 (E_RNA) where: Base-Base interactions energy: -1929.942 where: short stacking energy: -822.023 Base-Backbone interact. energy: -4.789 local terms energy: -842.971460 where: bonds (distance) C4'-P energy: -146.129 bonds (distance) P-C4' energy: -160.107 flat angles C4'-P-C4' energy: -170.206 flat angles P-C4'-P energy: -119.768 tors. eta vs tors. theta energy: -246.763 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2737.426195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.426195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.442709 (E_RNA) where: Base-Base interactions energy: -1892.474 where: short stacking energy: -829.161 Base-Backbone interact. energy: -5.994 local terms energy: -841.975072 where: bonds (distance) C4'-P energy: -158.465 bonds (distance) P-C4' energy: -142.312 flat angles C4'-P-C4' energy: -173.111 flat angles P-C4'-P energy: -120.598 tors. eta vs tors. theta energy: -247.489 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2624.295166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.295166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.684319 (E_RNA) where: Base-Base interactions energy: -1821.210 where: short stacking energy: -775.187 Base-Backbone interact. energy: -2.738 local terms energy: -802.736742 where: bonds (distance) C4'-P energy: -145.119 bonds (distance) P-C4' energy: -146.123 flat angles C4'-P-C4' energy: -172.170 flat angles P-C4'-P energy: -106.418 tors. eta vs tors. theta energy: -232.907 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2492.994435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.994435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.615708 (E_RNA) where: Base-Base interactions energy: -1695.886 where: short stacking energy: -743.911 Base-Backbone interact. energy: -1.339 local terms energy: -799.391040 where: bonds (distance) C4'-P energy: -140.154 bonds (distance) P-C4' energy: -143.998 flat angles C4'-P-C4' energy: -168.955 flat angles P-C4'-P energy: -122.618 tors. eta vs tors. theta energy: -223.666 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: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2407.972318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.972318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.408977 (E_RNA) where: Base-Base interactions energy: -1668.277 where: short stacking energy: -692.827 Base-Backbone interact. energy: -3.331 local terms energy: -739.801129 where: bonds (distance) C4'-P energy: -126.982 bonds (distance) P-C4' energy: -145.918 flat angles C4'-P-C4' energy: -162.885 flat angles P-C4'-P energy: -101.051 tors. eta vs tors. theta energy: -202.965 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2269.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.852866 (E_RNA) where: Base-Base interactions energy: -1552.176 where: short stacking energy: -658.719 Base-Backbone interact. energy: -3.339 local terms energy: -716.337539 where: bonds (distance) C4'-P energy: -155.718 bonds (distance) P-C4' energy: -116.350 flat angles C4'-P-C4' energy: -151.161 flat angles P-C4'-P energy: -104.833 tors. eta vs tors. theta energy: -188.276 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2190.232190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.232190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.635342 (E_RNA) where: Base-Base interactions energy: -1546.690 where: short stacking energy: -605.804 Base-Backbone interact. energy: 0.706 local terms energy: -649.652107 where: bonds (distance) C4'-P energy: -117.845 bonds (distance) P-C4' energy: -123.801 flat angles C4'-P-C4' energy: -136.017 flat angles P-C4'-P energy: -97.838 tors. eta vs tors. theta energy: -174.151 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2117.222567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.222567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.090563 (E_RNA) where: Base-Base interactions energy: -1473.303 where: short stacking energy: -623.572 Base-Backbone interact. energy: -2.138 local terms energy: -646.649479 where: bonds (distance) C4'-P energy: -128.916 bonds (distance) P-C4' energy: -133.869 flat angles C4'-P-C4' energy: -122.853 flat angles P-C4'-P energy: -96.907 tors. eta vs tors. theta energy: -164.104 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2102.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.580547 (E_RNA) where: Base-Base interactions energy: -1478.535 where: short stacking energy: -605.912 Base-Backbone interact. energy: -0.091 local terms energy: -626.954771 where: bonds (distance) C4'-P energy: -101.895 bonds (distance) P-C4' energy: -132.306 flat angles C4'-P-C4' energy: -131.281 flat angles P-C4'-P energy: -88.345 tors. eta vs tors. theta energy: -173.128 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: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1998.191378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.191378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.442655 (E_RNA) where: Base-Base interactions energy: -1398.416 where: short stacking energy: -562.908 Base-Backbone interact. energy: -3.611 local terms energy: -603.415572 where: bonds (distance) C4'-P energy: -116.533 bonds (distance) P-C4' energy: -127.105 flat angles C4'-P-C4' energy: -124.218 flat angles P-C4'-P energy: -78.373 tors. eta vs tors. theta energy: -157.186 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: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2745.535239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.535239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.945319 (E_RNA) where: Base-Base interactions energy: -1932.151 where: short stacking energy: -805.017 Base-Backbone interact. energy: -3.078 local terms energy: -814.716584 where: bonds (distance) C4'-P energy: -147.099 bonds (distance) P-C4' energy: -145.480 flat angles C4'-P-C4' energy: -166.537 flat angles P-C4'-P energy: -118.338 tors. eta vs tors. theta energy: -237.262 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2683.316372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.316372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.756121 (E_RNA) where: Base-Base interactions energy: -1875.916 where: short stacking energy: -792.967 Base-Backbone interact. energy: -2.621 local terms energy: -807.218749 where: bonds (distance) C4'-P energy: -148.549 bonds (distance) P-C4' energy: -143.680 flat angles C4'-P-C4' energy: -170.904 flat angles P-C4'-P energy: -113.476 tors. eta vs tors. theta energy: -230.609 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2608.600030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.600030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.987939 (E_RNA) where: Base-Base interactions energy: -1798.367 where: short stacking energy: -765.947 Base-Backbone interact. energy: -4.511 local terms energy: -808.109206 where: bonds (distance) C4'-P energy: -136.462 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -170.903 flat angles P-C4'-P energy: -117.861 tors. eta vs tors. theta energy: -236.944 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2470.515205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.515205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.241682 (E_RNA) where: Base-Base interactions energy: -1705.632 where: short stacking energy: -747.784 Base-Backbone interact. energy: 1.695 local terms energy: -771.304094 where: bonds (distance) C4'-P energy: -131.991 bonds (distance) P-C4' energy: -151.729 flat angles C4'-P-C4' energy: -165.437 flat angles P-C4'-P energy: -118.093 tors. eta vs tors. theta energy: -204.054 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2406.803735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.803735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.182728 (E_RNA) where: Base-Base interactions energy: -1635.444 where: short stacking energy: -686.398 Base-Backbone interact. energy: -6.042 local terms energy: -769.696561 where: bonds (distance) C4'-P energy: -131.373 bonds (distance) P-C4' energy: -147.374 flat angles C4'-P-C4' energy: -172.104 flat angles P-C4'-P energy: -111.263 tors. eta vs tors. theta energy: -207.583 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2302.444900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.444900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.587164 (E_RNA) where: Base-Base interactions energy: -1628.012 where: short stacking energy: -689.572 Base-Backbone interact. energy: -2.221 local terms energy: -675.353274 where: bonds (distance) C4'-P energy: -119.893 bonds (distance) P-C4' energy: -117.427 flat angles C4'-P-C4' energy: -147.361 flat angles P-C4'-P energy: -104.413 tors. eta vs tors. theta energy: -186.259 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2190.675817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.675817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.757746 (E_RNA) where: Base-Base interactions energy: -1516.463 where: short stacking energy: -621.288 Base-Backbone interact. energy: 0.373 local terms energy: -678.667139 where: bonds (distance) C4'-P energy: -116.681 bonds (distance) P-C4' energy: -129.667 flat angles C4'-P-C4' energy: -147.446 flat angles P-C4'-P energy: -92.045 tors. eta vs tors. theta energy: -192.827 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2152.485561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.485561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.346103 (E_RNA) where: Base-Base interactions energy: -1527.394 where: short stacking energy: -608.758 Base-Backbone interact. energy: -1.490 local terms energy: -626.462081 where: bonds (distance) C4'-P energy: -123.291 bonds (distance) P-C4' energy: -126.912 flat angles C4'-P-C4' energy: -135.641 flat angles P-C4'-P energy: -85.859 tors. eta vs tors. theta energy: -154.760 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2129.223468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.223468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.519176 (E_RNA) where: Base-Base interactions energy: -1487.531 where: short stacking energy: -605.240 Base-Backbone interact. energy: -1.410 local terms energy: -646.578588 where: bonds (distance) C4'-P energy: -106.434 bonds (distance) P-C4' energy: -110.797 flat angles C4'-P-C4' energy: -156.045 flat angles P-C4'-P energy: -98.813 tors. eta vs tors. theta energy: -174.489 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1997.839612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.839612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.256226 (E_RNA) where: Base-Base interactions energy: -1406.643 where: short stacking energy: -553.717 Base-Backbone interact. energy: -0.034 local terms energy: -596.579653 where: bonds (distance) C4'-P energy: -123.504 bonds (distance) P-C4' energy: -120.154 flat angles C4'-P-C4' energy: -137.286 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -141.520 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2763.490945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.490945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.667622 (E_RNA) where: Base-Base interactions energy: -1943.557 where: short stacking energy: -809.623 Base-Backbone interact. energy: -2.736 local terms energy: -819.375079 where: bonds (distance) C4'-P energy: -153.449 bonds (distance) P-C4' energy: -158.947 flat angles C4'-P-C4' energy: -171.638 flat angles P-C4'-P energy: -99.593 tors. eta vs tors. theta energy: -235.748 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2681.284764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.284764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.259010 (E_RNA) where: Base-Base interactions energy: -1876.672 where: short stacking energy: -811.078 Base-Backbone interact. energy: -2.267 local terms energy: -806.320057 where: bonds (distance) C4'-P energy: -140.117 bonds (distance) P-C4' energy: -139.487 flat angles C4'-P-C4' energy: -174.312 flat angles P-C4'-P energy: -112.157 tors. eta vs tors. theta energy: -240.247 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2623.906138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.906138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.836806 (E_RNA) where: Base-Base interactions energy: -1800.499 where: short stacking energy: -736.340 Base-Backbone interact. energy: -4.065 local terms energy: -822.272979 where: bonds (distance) C4'-P energy: -146.977 bonds (distance) P-C4' energy: -150.646 flat angles C4'-P-C4' energy: -184.669 flat angles P-C4'-P energy: -116.627 tors. eta vs tors. theta energy: -223.354 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2486.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.318602 (E_RNA) where: Base-Base interactions energy: -1707.613 where: short stacking energy: -740.269 Base-Backbone interact. energy: -1.431 local terms energy: -784.275173 where: bonds (distance) C4'-P energy: -137.307 bonds (distance) P-C4' energy: -128.989 flat angles C4'-P-C4' energy: -169.972 flat angles P-C4'-P energy: -120.609 tors. eta vs tors. theta energy: -227.398 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2424.263846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.263846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.663333 (E_RNA) where: Base-Base interactions energy: -1673.965 where: short stacking energy: -723.378 Base-Backbone interact. energy: -2.254 local terms energy: -750.443843 where: bonds (distance) C4'-P energy: -148.269 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -160.616 flat angles P-C4'-P energy: -105.351 tors. eta vs tors. theta energy: -200.797 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2297.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.943160 (E_RNA) where: Base-Base interactions energy: -1602.718 where: short stacking energy: -648.947 Base-Backbone interact. energy: -4.714 local terms energy: -693.511056 where: bonds (distance) C4'-P energy: -133.536 bonds (distance) P-C4' energy: -134.424 flat angles C4'-P-C4' energy: -149.438 flat angles P-C4'-P energy: -90.466 tors. eta vs tors. theta energy: -185.646 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2241.230691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.230691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.152927 (E_RNA) where: Base-Base interactions energy: -1550.634 where: short stacking energy: -616.339 Base-Backbone interact. energy: -5.313 local terms energy: -687.206173 where: bonds (distance) C4'-P energy: -134.019 bonds (distance) P-C4' energy: -140.484 flat angles C4'-P-C4' energy: -126.797 flat angles P-C4'-P energy: -86.832 tors. eta vs tors. theta energy: -199.073 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2100.613088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.613088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.172547 (E_RNA) where: Base-Base interactions energy: -1453.153 where: short stacking energy: -587.336 Base-Backbone interact. energy: -2.814 local terms energy: -653.205763 where: bonds (distance) C4'-P energy: -107.431 bonds (distance) P-C4' energy: -134.780 flat angles C4'-P-C4' energy: -153.966 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -167.345 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2105.666393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.666393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.272297 (E_RNA) where: Base-Base interactions energy: -1482.279 where: short stacking energy: -594.784 Base-Backbone interact. energy: -2.425 local terms energy: -626.568496 where: bonds (distance) C4'-P energy: -104.090 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -132.224 flat angles P-C4'-P energy: -89.712 tors. eta vs tors. theta energy: -174.752 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1986.937521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.937521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.241046 (E_RNA) where: Base-Base interactions energy: -1413.978 where: short stacking energy: -568.565 Base-Backbone interact. energy: 4.344 local terms energy: -584.606873 where: bonds (distance) C4'-P energy: -98.837 bonds (distance) P-C4' energy: -121.528 flat angles C4'-P-C4' energy: -132.980 flat angles P-C4'-P energy: -83.411 tors. eta vs tors. theta energy: -147.850 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2791.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.695974 (E_RNA) where: Base-Base interactions energy: -1943.523 where: short stacking energy: -826.156 Base-Backbone interact. energy: -7.494 local terms energy: -843.679413 where: bonds (distance) C4'-P energy: -134.286 bonds (distance) P-C4' energy: -158.301 flat angles C4'-P-C4' energy: -171.193 flat angles P-C4'-P energy: -133.704 tors. eta vs tors. theta energy: -246.196 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2699.164410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.164410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.645604 (E_RNA) where: Base-Base interactions energy: -1854.490 where: short stacking energy: -807.364 Base-Backbone interact. energy: -3.596 local terms energy: -843.559781 where: bonds (distance) C4'-P energy: -143.440 bonds (distance) P-C4' energy: -160.499 flat angles C4'-P-C4' energy: -167.640 flat angles P-C4'-P energy: -126.533 tors. eta vs tors. theta energy: -245.447 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2661.402015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.402015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.371206 (E_RNA) where: Base-Base interactions energy: -1857.524 where: short stacking energy: -802.254 Base-Backbone interact. energy: 0.089 local terms energy: -806.936435 where: bonds (distance) C4'-P energy: -131.270 bonds (distance) P-C4' energy: -139.995 flat angles C4'-P-C4' energy: -170.837 flat angles P-C4'-P energy: -118.325 tors. eta vs tors. theta energy: -246.510 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2452.162329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.162329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.641611 (E_RNA) where: Base-Base interactions energy: -1675.741 where: short stacking energy: -704.857 Base-Backbone interact. energy: -1.330 local terms energy: -779.570099 where: bonds (distance) C4'-P energy: -151.672 bonds (distance) P-C4' energy: -134.838 flat angles C4'-P-C4' energy: -160.644 flat angles P-C4'-P energy: -113.708 tors. eta vs tors. theta energy: -218.708 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2383.291563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.291563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.847635 (E_RNA) where: Base-Base interactions energy: -1660.884 where: short stacking energy: -692.013 Base-Backbone interact. energy: 0.166 local terms energy: -726.130401 where: bonds (distance) C4'-P energy: -137.433 bonds (distance) P-C4' energy: -138.679 flat angles C4'-P-C4' energy: -155.398 flat angles P-C4'-P energy: -96.974 tors. eta vs tors. theta energy: -197.647 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2275.319440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.319440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.041556 (E_RNA) where: Base-Base interactions energy: -1556.697 where: short stacking energy: -675.163 Base-Backbone interact. energy: -3.648 local terms energy: -718.696102 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -132.396 flat angles C4'-P-C4' energy: -148.173 flat angles P-C4'-P energy: -108.191 tors. eta vs tors. theta energy: -204.474 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: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2243.699522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.775048 (E_RNA) where: Base-Base interactions energy: -1574.073 where: short stacking energy: -654.781 Base-Backbone interact. energy: -3.082 local terms energy: -669.620114 where: bonds (distance) C4'-P energy: -119.114 bonds (distance) P-C4' energy: -130.786 flat angles C4'-P-C4' energy: -149.302 flat angles P-C4'-P energy: -87.755 tors. eta vs tors. theta energy: -182.662 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2187.316838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.316838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.008118 (E_RNA) where: Base-Base interactions energy: -1522.628 where: short stacking energy: -607.584 Base-Backbone interact. energy: -1.690 local terms energy: -666.689397 where: bonds (distance) C4'-P energy: -115.733 bonds (distance) P-C4' energy: -129.152 flat angles C4'-P-C4' energy: -147.451 flat angles P-C4'-P energy: -97.550 tors. eta vs tors. theta energy: -176.804 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2044.407299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.407299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.124314 (E_RNA) where: Base-Base interactions energy: -1431.015 where: short stacking energy: -583.665 Base-Backbone interact. energy: 3.847 local terms energy: -622.956677 where: bonds (distance) C4'-P energy: -117.478 bonds (distance) P-C4' energy: -124.052 flat angles C4'-P-C4' energy: -139.906 flat angles P-C4'-P energy: -86.983 tors. eta vs tors. theta energy: -154.537 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1983.136738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.136738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.205595 (E_RNA) where: Base-Base interactions energy: -1405.764 where: short stacking energy: -570.591 Base-Backbone interact. energy: 8.739 local terms energy: -590.180907 where: bonds (distance) C4'-P energy: -116.984 bonds (distance) P-C4' energy: -100.318 flat angles C4'-P-C4' energy: -136.590 flat angles P-C4'-P energy: -77.015 tors. eta vs tors. theta energy: -159.274 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2777.553433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.344216 (E_RNA) where: Base-Base interactions energy: -1927.899 where: short stacking energy: -808.772 Base-Backbone interact. energy: 0.144 local terms energy: -852.589148 where: bonds (distance) C4'-P energy: -136.974 bonds (distance) P-C4' energy: -167.326 flat angles C4'-P-C4' energy: -179.124 flat angles P-C4'-P energy: -130.365 tors. eta vs tors. theta energy: -238.800 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2681.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.378941 (E_RNA) where: Base-Base interactions energy: -1875.665 where: short stacking energy: -797.602 Base-Backbone interact. energy: -3.259 local terms energy: -805.454615 where: bonds (distance) C4'-P energy: -152.144 bonds (distance) P-C4' energy: -143.261 flat angles C4'-P-C4' energy: -157.809 flat angles P-C4'-P energy: -104.087 tors. eta vs tors. theta energy: -248.154 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2675.756984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.756984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.725237 (E_RNA) where: Base-Base interactions energy: -1860.632 where: short stacking energy: -769.747 Base-Backbone interact. energy: -0.961 local terms energy: -816.132167 where: bonds (distance) C4'-P energy: -145.394 bonds (distance) P-C4' energy: -139.778 flat angles C4'-P-C4' energy: -176.311 flat angles P-C4'-P energy: -117.906 tors. eta vs tors. theta energy: -236.744 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2431.558228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.558228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.165045 (E_RNA) where: Base-Base interactions energy: -1665.938 where: short stacking energy: -705.745 Base-Backbone interact. energy: -0.981 local terms energy: -768.245773 where: bonds (distance) C4'-P energy: -141.888 bonds (distance) P-C4' energy: -159.715 flat angles C4'-P-C4' energy: -164.009 flat angles P-C4'-P energy: -98.691 tors. eta vs tors. theta energy: -203.942 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2412.369901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.369901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.871446 (E_RNA) where: Base-Base interactions energy: -1659.782 where: short stacking energy: -657.743 Base-Backbone interact. energy: -1.346 local terms energy: -753.743159 where: bonds (distance) C4'-P energy: -148.522 bonds (distance) P-C4' energy: -151.409 flat angles C4'-P-C4' energy: -156.968 flat angles P-C4'-P energy: -96.367 tors. eta vs tors. theta energy: -200.476 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2302.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.260050 (E_RNA) where: Base-Base interactions energy: -1604.699 where: short stacking energy: -642.315 Base-Backbone interact. energy: -6.631 local terms energy: -693.929999 where: bonds (distance) C4'-P energy: -124.418 bonds (distance) P-C4' energy: -137.286 flat angles C4'-P-C4' energy: -165.343 flat angles P-C4'-P energy: -86.009 tors. eta vs tors. theta energy: -180.874 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2252.217462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.217462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.745631 (E_RNA) where: Base-Base interactions energy: -1558.692 where: short stacking energy: -639.908 Base-Backbone interact. energy: -1.005 local terms energy: -697.048103 where: bonds (distance) C4'-P energy: -127.803 bonds (distance) P-C4' energy: -143.125 flat angles C4'-P-C4' energy: -151.047 flat angles P-C4'-P energy: -102.340 tors. eta vs tors. theta energy: -172.732 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2183.750940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.750940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.197655 (E_RNA) where: Base-Base interactions energy: -1520.567 where: short stacking energy: -628.345 Base-Backbone interact. energy: 6.465 local terms energy: -674.096413 where: bonds (distance) C4'-P energy: -125.442 bonds (distance) P-C4' energy: -122.664 flat angles C4'-P-C4' energy: -146.753 flat angles P-C4'-P energy: -85.339 tors. eta vs tors. theta energy: -193.898 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2020.450683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.450683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.367882 (E_RNA) where: Base-Base interactions energy: -1401.771 where: short stacking energy: -556.514 Base-Backbone interact. energy: -0.955 local terms energy: -621.641484 where: bonds (distance) C4'-P energy: -140.049 bonds (distance) P-C4' energy: -102.438 flat angles C4'-P-C4' energy: -135.587 flat angles P-C4'-P energy: -78.977 tors. eta vs tors. theta energy: -164.591 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1993.262270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.262270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.464475 (E_RNA) where: Base-Base interactions energy: -1417.260 where: short stacking energy: -559.578 Base-Backbone interact. energy: 8.081 local terms energy: -588.285363 where: bonds (distance) C4'-P energy: -117.786 bonds (distance) P-C4' energy: -104.621 flat angles C4'-P-C4' energy: -139.250 flat angles P-C4'-P energy: -65.541 tors. eta vs tors. theta energy: -161.087 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: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2755.733356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.733356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.523585 (E_RNA) where: Base-Base interactions energy: -1915.576 where: short stacking energy: -815.561 Base-Backbone interact. energy: -0.365 local terms energy: -841.583581 where: bonds (distance) C4'-P energy: -146.178 bonds (distance) P-C4' energy: -149.682 flat angles C4'-P-C4' energy: -178.193 flat angles P-C4'-P energy: -129.343 tors. eta vs tors. theta energy: -238.188 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2712.372706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.372706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.242789 (E_RNA) where: Base-Base interactions energy: -1891.709 where: short stacking energy: -810.695 Base-Backbone interact. energy: -0.336 local terms energy: -826.198069 where: bonds (distance) C4'-P energy: -138.807 bonds (distance) P-C4' energy: -157.279 flat angles C4'-P-C4' energy: -175.854 flat angles P-C4'-P energy: -110.811 tors. eta vs tors. theta energy: -243.447 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2669.067997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.067997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.364444 (E_RNA) where: Base-Base interactions energy: -1880.760 where: short stacking energy: -796.815 Base-Backbone interact. energy: 5.340 local terms energy: -796.944603 where: bonds (distance) C4'-P energy: -129.487 bonds (distance) P-C4' energy: -135.584 flat angles C4'-P-C4' energy: -170.255 flat angles P-C4'-P energy: -121.173 tors. eta vs tors. theta energy: -240.445 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2488.325078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.325078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.981212 (E_RNA) where: Base-Base interactions energy: -1738.013 where: short stacking energy: -742.814 Base-Backbone interact. energy: -0.808 local terms energy: -753.159474 where: bonds (distance) C4'-P energy: -121.991 bonds (distance) P-C4' energy: -140.219 flat angles C4'-P-C4' energy: -165.875 flat angles P-C4'-P energy: -94.852 tors. eta vs tors. theta energy: -230.223 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2440.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.202009 (E_RNA) where: Base-Base interactions energy: -1697.275 where: short stacking energy: -730.090 Base-Backbone interact. energy: -3.542 local terms energy: -744.385615 where: bonds (distance) C4'-P energy: -131.350 bonds (distance) P-C4' energy: -124.758 flat angles C4'-P-C4' energy: -160.157 flat angles P-C4'-P energy: -105.007 tors. eta vs tors. theta energy: -223.113 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2290.709503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.709503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.944514 (E_RNA) where: Base-Base interactions energy: -1580.685 where: short stacking energy: -657.440 Base-Backbone interact. energy: -2.883 local terms energy: -713.376280 where: bonds (distance) C4'-P energy: -138.619 bonds (distance) P-C4' energy: -127.704 flat angles C4'-P-C4' energy: -152.479 flat angles P-C4'-P energy: -89.939 tors. eta vs tors. theta energy: -204.636 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2244.059023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.059023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.339654 (E_RNA) where: Base-Base interactions energy: -1603.541 where: short stacking energy: -648.358 Base-Backbone interact. energy: -6.509 local terms energy: -645.289896 where: bonds (distance) C4'-P energy: -114.348 bonds (distance) P-C4' energy: -120.846 flat angles C4'-P-C4' energy: -137.079 flat angles P-C4'-P energy: -89.483 tors. eta vs tors. theta energy: -183.534 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2175.915035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.915035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.527497 (E_RNA) where: Base-Base interactions energy: -1501.003 where: short stacking energy: -630.876 Base-Backbone interact. energy: -3.739 local terms energy: -677.785138 where: bonds (distance) C4'-P energy: -107.234 bonds (distance) P-C4' energy: -126.565 flat angles C4'-P-C4' energy: -156.968 flat angles P-C4'-P energy: -103.806 tors. eta vs tors. theta energy: -183.212 Dist. restrs. and SS energy: 6.612 (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: 489 Temperature: 1.300000 Total energy: -2051.110099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.110099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.054518 (E_RNA) where: Base-Base interactions energy: -1452.791 where: short stacking energy: -580.402 Base-Backbone interact. energy: 3.266 local terms energy: -607.529508 where: bonds (distance) C4'-P energy: -117.116 bonds (distance) P-C4' energy: -94.906 flat angles C4'-P-C4' energy: -151.858 flat angles P-C4'-P energy: -78.152 tors. eta vs tors. theta energy: -165.498 Dist. restrs. and SS energy: 5.944 (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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1959.412011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.412011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.341873 (E_RNA) where: Base-Base interactions energy: -1373.072 where: short stacking energy: -550.298 Base-Backbone interact. energy: -3.385 local terms energy: -589.884787 where: bonds (distance) C4'-P energy: -107.812 bonds (distance) P-C4' energy: -130.847 flat angles C4'-P-C4' energy: -130.672 flat angles P-C4'-P energy: -76.061 tors. eta vs tors. theta energy: -144.493 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2740.453622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.453622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.123543 (E_RNA) where: Base-Base interactions energy: -1906.530 where: short stacking energy: -811.431 Base-Backbone interact. energy: -0.622 local terms energy: -834.971115 where: bonds (distance) C4'-P energy: -153.805 bonds (distance) P-C4' energy: -143.888 flat angles C4'-P-C4' energy: -171.503 flat angles P-C4'-P energy: -122.552 tors. eta vs tors. theta energy: -243.223 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2662.708251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.708251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.321992 (E_RNA) where: Base-Base interactions energy: -1862.655 where: short stacking energy: -795.787 Base-Backbone interact. energy: -1.512 local terms energy: -801.154201 where: bonds (distance) C4'-P energy: -151.477 bonds (distance) P-C4' energy: -142.780 flat angles C4'-P-C4' energy: -167.352 flat angles P-C4'-P energy: -99.288 tors. eta vs tors. theta energy: -240.256 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2658.695102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.695102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.471168 (E_RNA) where: Base-Base interactions energy: -1847.990 where: short stacking energy: -776.396 Base-Backbone interact. energy: -3.931 local terms energy: -809.550564 where: bonds (distance) C4'-P energy: -150.396 bonds (distance) P-C4' energy: -138.988 flat angles C4'-P-C4' energy: -180.793 flat angles P-C4'-P energy: -106.611 tors. eta vs tors. theta energy: -232.763 Dist. restrs. and SS energy: 2.776 (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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2449.880420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.880420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.437226 (E_RNA) where: Base-Base interactions energy: -1644.531 where: short stacking energy: -721.757 Base-Backbone interact. energy: -3.020 local terms energy: -804.886534 where: bonds (distance) C4'-P energy: -150.659 bonds (distance) P-C4' energy: -145.784 flat angles C4'-P-C4' energy: -169.467 flat angles P-C4'-P energy: -115.440 tors. eta vs tors. theta energy: -223.536 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2391.827289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.827289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.513455 (E_RNA) where: Base-Base interactions energy: -1657.438 where: short stacking energy: -708.091 Base-Backbone interact. energy: -3.008 local terms energy: -734.068071 where: bonds (distance) C4'-P energy: -106.197 bonds (distance) P-C4' energy: -145.768 flat angles C4'-P-C4' energy: -160.016 flat angles P-C4'-P energy: -113.726 tors. eta vs tors. theta energy: -208.361 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: 490 Temperature: 1.150000 Total energy: -2301.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.272030 (E_RNA) where: Base-Base interactions energy: -1589.024 where: short stacking energy: -681.356 Base-Backbone interact. energy: -0.897 local terms energy: -716.351577 where: bonds (distance) C4'-P energy: -132.407 bonds (distance) P-C4' energy: -139.570 flat angles C4'-P-C4' energy: -154.191 flat angles P-C4'-P energy: -100.358 tors. eta vs tors. theta energy: -189.826 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: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2231.434086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.434086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.840126 (E_RNA) where: Base-Base interactions energy: -1560.490 where: short stacking energy: -633.694 Base-Backbone interact. energy: 0.103 local terms energy: -674.453650 where: bonds (distance) C4'-P energy: -125.615 bonds (distance) P-C4' energy: -124.469 flat angles C4'-P-C4' energy: -135.593 flat angles P-C4'-P energy: -113.687 tors. eta vs tors. theta energy: -175.090 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2205.254241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.254241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.966905 (E_RNA) where: Base-Base interactions energy: -1547.666 where: short stacking energy: -633.218 Base-Backbone interact. energy: 0.453 local terms energy: -660.753860 where: bonds (distance) C4'-P energy: -105.581 bonds (distance) P-C4' energy: -133.080 flat angles C4'-P-C4' energy: -124.970 flat angles P-C4'-P energy: -101.195 tors. eta vs tors. theta energy: -195.928 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -2047.858534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.858534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.174754 (E_RNA) where: Base-Base interactions energy: -1441.100 where: short stacking energy: -602.745 Base-Backbone interact. energy: -1.307 local terms energy: -614.767481 where: bonds (distance) C4'-P energy: -98.598 bonds (distance) P-C4' energy: -124.037 flat angles C4'-P-C4' energy: -140.838 flat angles P-C4'-P energy: -85.648 tors. eta vs tors. theta energy: -165.646 Dist. restrs. and SS energy: 9.316 (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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1977.071507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.071507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.551094 (E_RNA) where: Base-Base interactions energy: -1402.337 where: short stacking energy: -535.499 Base-Backbone interact. energy: -0.130 local terms energy: -581.084031 where: bonds (distance) C4'-P energy: -107.302 bonds (distance) P-C4' energy: -111.524 flat angles C4'-P-C4' energy: -124.197 flat angles P-C4'-P energy: -93.201 tors. eta vs tors. theta energy: -144.860 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2755.523133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.523133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.190143 (E_RNA) where: Base-Base interactions energy: -1911.948 where: short stacking energy: -831.326 Base-Backbone interact. energy: -1.589 local terms energy: -844.652973 where: bonds (distance) C4'-P energy: -153.924 bonds (distance) P-C4' energy: -161.789 flat angles C4'-P-C4' energy: -177.606 flat angles P-C4'-P energy: -107.490 tors. eta vs tors. theta energy: -243.844 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2692.022236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.022236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.184185 (E_RNA) where: Base-Base interactions energy: -1881.535 where: short stacking energy: -802.162 Base-Backbone interact. energy: 1.081 local terms energy: -814.730329 where: bonds (distance) C4'-P energy: -154.634 bonds (distance) P-C4' energy: -147.675 flat angles C4'-P-C4' energy: -164.397 flat angles P-C4'-P energy: -115.176 tors. eta vs tors. theta energy: -232.849 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2689.416247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.416247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.673665 (E_RNA) where: Base-Base interactions energy: -1885.555 where: short stacking energy: -803.110 Base-Backbone interact. energy: 0.416 local terms energy: -807.534053 where: bonds (distance) C4'-P energy: -130.873 bonds (distance) P-C4' energy: -158.088 flat angles C4'-P-C4' energy: -172.289 flat angles P-C4'-P energy: -104.653 tors. eta vs tors. theta energy: -241.631 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: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2497.663090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.663090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.007292 (E_RNA) where: Base-Base interactions energy: -1727.612 where: short stacking energy: -742.118 Base-Backbone interact. energy: -4.317 local terms energy: -769.078325 where: bonds (distance) C4'-P energy: -136.779 bonds (distance) P-C4' energy: -123.937 flat angles C4'-P-C4' energy: -165.560 flat angles P-C4'-P energy: -115.798 tors. eta vs tors. theta energy: -227.004 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2433.321259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.321259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.151648 (E_RNA) where: Base-Base interactions energy: -1678.558 where: short stacking energy: -720.468 Base-Backbone interact. energy: -3.855 local terms energy: -754.739095 where: bonds (distance) C4'-P energy: -137.967 bonds (distance) P-C4' energy: -133.179 flat angles C4'-P-C4' energy: -154.285 flat angles P-C4'-P energy: -101.349 tors. eta vs tors. theta energy: -227.959 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2267.717367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.717367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.832671 (E_RNA) where: Base-Base interactions energy: -1601.324 where: short stacking energy: -641.157 Base-Backbone interact. energy: -1.060 local terms energy: -670.449197 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -131.868 flat angles C4'-P-C4' energy: -149.369 flat angles P-C4'-P energy: -85.035 tors. eta vs tors. theta energy: -166.246 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2231.515266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.515266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.877948 (E_RNA) where: Base-Base interactions energy: -1552.692 where: short stacking energy: -642.173 Base-Backbone interact. energy: -1.925 local terms energy: -679.261056 where: bonds (distance) C4'-P energy: -84.256 bonds (distance) P-C4' energy: -141.961 flat angles C4'-P-C4' energy: -157.139 flat angles P-C4'-P energy: -102.250 tors. eta vs tors. theta energy: -193.655 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2159.623421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.623421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.710603 (E_RNA) where: Base-Base interactions energy: -1508.327 where: short stacking energy: -614.233 Base-Backbone interact. energy: 0.564 local terms energy: -655.947340 where: bonds (distance) C4'-P energy: -124.002 bonds (distance) P-C4' energy: -118.372 flat angles C4'-P-C4' energy: -143.141 flat angles P-C4'-P energy: -86.288 tors. eta vs tors. theta energy: -184.143 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2095.332297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.332297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.135896 (E_RNA) where: Base-Base interactions energy: -1487.175 where: short stacking energy: -595.834 Base-Backbone interact. energy: -0.769 local terms energy: -614.192377 where: bonds (distance) C4'-P energy: -113.728 bonds (distance) P-C4' energy: -122.600 flat angles C4'-P-C4' energy: -124.837 flat angles P-C4'-P energy: -90.964 tors. eta vs tors. theta energy: -162.064 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1971.643163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.643163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.538074 (E_RNA) where: Base-Base interactions energy: -1374.936 where: short stacking energy: -553.169 Base-Backbone interact. energy: 9.122 local terms energy: -611.724286 where: bonds (distance) C4'-P energy: -120.516 bonds (distance) P-C4' energy: -122.000 flat angles C4'-P-C4' energy: -132.317 flat angles P-C4'-P energy: -74.161 tors. eta vs tors. theta energy: -162.730 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2730.044973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.044973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.188285 (E_RNA) where: Base-Base interactions energy: -1897.061 where: short stacking energy: -790.124 Base-Backbone interact. energy: -3.977 local terms energy: -831.149715 where: bonds (distance) C4'-P energy: -157.633 bonds (distance) P-C4' energy: -157.546 flat angles C4'-P-C4' energy: -173.100 flat angles P-C4'-P energy: -105.317 tors. eta vs tors. theta energy: -237.554 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2719.288671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.288671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.890282 (E_RNA) where: Base-Base interactions energy: -1877.388 where: short stacking energy: -828.915 Base-Backbone interact. energy: -1.446 local terms energy: -843.056343 where: bonds (distance) C4'-P energy: -157.525 bonds (distance) P-C4' energy: -139.222 flat angles C4'-P-C4' energy: -180.323 flat angles P-C4'-P energy: -121.193 tors. eta vs tors. theta energy: -244.793 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: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2649.675307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.675307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.085011 (E_RNA) where: Base-Base interactions energy: -1878.671 where: short stacking energy: -765.360 Base-Backbone interact. energy: -5.522 local terms energy: -767.891327 where: bonds (distance) C4'-P energy: -132.603 bonds (distance) P-C4' energy: -123.213 flat angles C4'-P-C4' energy: -161.067 flat angles P-C4'-P energy: -114.144 tors. eta vs tors. theta energy: -236.865 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2487.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.433928 (E_RNA) where: Base-Base interactions energy: -1727.755 where: short stacking energy: -738.759 Base-Backbone interact. energy: -2.494 local terms energy: -759.185197 where: bonds (distance) C4'-P energy: -118.560 bonds (distance) P-C4' energy: -135.735 flat angles C4'-P-C4' energy: -170.604 flat angles P-C4'-P energy: -105.718 tors. eta vs tors. theta energy: -228.568 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2434.485249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.485249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.211001 (E_RNA) where: Base-Base interactions energy: -1684.245 where: short stacking energy: -715.428 Base-Backbone interact. energy: -2.239 local terms energy: -753.726601 where: bonds (distance) C4'-P energy: -129.071 bonds (distance) P-C4' energy: -144.518 flat angles C4'-P-C4' energy: -158.185 flat angles P-C4'-P energy: -101.035 tors. eta vs tors. theta energy: -220.918 Dist. restrs. and SS energy: 5.726 (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: 492 Temperature: 1.150000 Total energy: -2307.671569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.671569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.729612 (E_RNA) where: Base-Base interactions energy: -1627.946 where: short stacking energy: -705.200 Base-Backbone interact. energy: -0.177 local terms energy: -692.606547 where: bonds (distance) C4'-P energy: -116.121 bonds (distance) P-C4' energy: -124.146 flat angles C4'-P-C4' energy: -172.888 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -194.825 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2197.474451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.474451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.314331 (E_RNA) where: Base-Base interactions energy: -1528.918 where: short stacking energy: -624.546 Base-Backbone interact. energy: -5.693 local terms energy: -668.703848 where: bonds (distance) C4'-P energy: -90.231 bonds (distance) P-C4' energy: -146.141 flat angles C4'-P-C4' energy: -156.106 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -175.369 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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2144.252743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.252743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.559179 (E_RNA) where: Base-Base interactions energy: -1518.361 where: short stacking energy: -617.839 Base-Backbone interact. energy: -1.570 local terms energy: -629.628272 where: bonds (distance) C4'-P energy: -97.406 bonds (distance) P-C4' energy: -108.036 flat angles C4'-P-C4' energy: -144.075 flat angles P-C4'-P energy: -97.934 tors. eta vs tors. theta energy: -182.178 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2105.626718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.626718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.654735 (E_RNA) where: Base-Base interactions energy: -1487.565 where: short stacking energy: -591.670 Base-Backbone interact. energy: -1.130 local terms energy: -619.959359 where: bonds (distance) C4'-P energy: -122.412 bonds (distance) P-C4' energy: -128.493 flat angles C4'-P-C4' energy: -127.427 flat angles P-C4'-P energy: -81.747 tors. eta vs tors. theta energy: -159.881 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1986.101769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.101769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.156771 (E_RNA) where: Base-Base interactions energy: -1402.198 where: short stacking energy: -560.444 Base-Backbone interact. energy: -2.456 local terms energy: -584.501927 where: bonds (distance) C4'-P energy: -126.589 bonds (distance) P-C4' energy: -138.636 flat angles C4'-P-C4' energy: -130.768 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -125.538 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2745.065839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.065839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.317894 (E_RNA) where: Base-Base interactions energy: -1888.495 where: short stacking energy: -797.640 Base-Backbone interact. energy: -5.586 local terms energy: -855.236579 where: bonds (distance) C4'-P energy: -161.048 bonds (distance) P-C4' energy: -151.671 flat angles C4'-P-C4' energy: -179.708 flat angles P-C4'-P energy: -123.137 tors. eta vs tors. theta energy: -239.673 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2689.782078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.782078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.877730 (E_RNA) where: Base-Base interactions energy: -1841.719 where: short stacking energy: -776.453 Base-Backbone interact. energy: -4.811 local terms energy: -846.347370 where: bonds (distance) C4'-P energy: -154.302 bonds (distance) P-C4' energy: -150.786 flat angles C4'-P-C4' energy: -175.146 flat angles P-C4'-P energy: -124.904 tors. eta vs tors. theta energy: -241.210 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2624.702582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.702582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.327028 (E_RNA) where: Base-Base interactions energy: -1835.249 where: short stacking energy: -775.557 Base-Backbone interact. energy: -3.015 local terms energy: -789.062662 where: bonds (distance) C4'-P energy: -137.503 bonds (distance) P-C4' energy: -136.417 flat angles C4'-P-C4' energy: -162.920 flat angles P-C4'-P energy: -129.676 tors. eta vs tors. theta energy: -222.548 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2461.245807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.823661 (E_RNA) where: Base-Base interactions energy: -1704.855 where: short stacking energy: -696.781 Base-Backbone interact. energy: -2.143 local terms energy: -755.826058 where: bonds (distance) C4'-P energy: -134.988 bonds (distance) P-C4' energy: -138.192 flat angles C4'-P-C4' energy: -154.718 flat angles P-C4'-P energy: -118.391 tors. eta vs tors. theta energy: -209.537 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2402.273225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.273225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.094935 (E_RNA) where: Base-Base interactions energy: -1645.294 where: short stacking energy: -684.690 Base-Backbone interact. energy: 0.153 local terms energy: -759.954701 where: bonds (distance) C4'-P energy: -143.987 bonds (distance) P-C4' energy: -138.400 flat angles C4'-P-C4' energy: -159.018 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -217.618 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2301.280144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.280144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.457248 (E_RNA) where: Base-Base interactions energy: -1600.609 where: short stacking energy: -667.201 Base-Backbone interact. energy: -2.184 local terms energy: -700.664357 where: bonds (distance) C4'-P energy: -148.760 bonds (distance) P-C4' energy: -121.879 flat angles C4'-P-C4' energy: -157.329 flat angles P-C4'-P energy: -99.861 tors. eta vs tors. theta energy: -172.836 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2223.595468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.595468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.931313 (E_RNA) where: Base-Base interactions energy: -1568.387 where: short stacking energy: -628.188 Base-Backbone interact. energy: -4.117 local terms energy: -653.427103 where: bonds (distance) C4'-P energy: -125.981 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -147.803 flat angles P-C4'-P energy: -92.112 tors. eta vs tors. theta energy: -171.994 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2198.633173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.633173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.106459 (E_RNA) where: Base-Base interactions energy: -1501.540 where: short stacking energy: -626.733 Base-Backbone interact. energy: 2.045 local terms energy: -704.611709 where: bonds (distance) C4'-P energy: -145.541 bonds (distance) P-C4' energy: -125.092 flat angles C4'-P-C4' energy: -165.150 flat angles P-C4'-P energy: -93.126 tors. eta vs tors. theta energy: -175.703 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2059.774099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.774099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.574445 (E_RNA) where: Base-Base interactions energy: -1466.797 where: short stacking energy: -573.630 Base-Backbone interact. energy: 0.361 local terms energy: -596.138542 where: bonds (distance) C4'-P energy: -99.447 bonds (distance) P-C4' energy: -133.623 flat angles C4'-P-C4' energy: -129.525 flat angles P-C4'-P energy: -68.764 tors. eta vs tors. theta energy: -164.779 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1938.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.721986 (E_RNA) where: Base-Base interactions energy: -1360.146 where: short stacking energy: -537.982 Base-Backbone interact. energy: -2.588 local terms energy: -588.987686 where: bonds (distance) C4'-P energy: -127.355 bonds (distance) P-C4' energy: -116.187 flat angles C4'-P-C4' energy: -147.029 flat angles P-C4'-P energy: -68.231 tors. eta vs tors. theta energy: -130.187 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2757.840843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.840843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.918738 (E_RNA) where: Base-Base interactions energy: -1896.124 where: short stacking energy: -811.575 Base-Backbone interact. energy: -6.854 local terms energy: -857.940474 where: bonds (distance) C4'-P energy: -156.264 bonds (distance) P-C4' energy: -157.703 flat angles C4'-P-C4' energy: -179.927 flat angles P-C4'-P energy: -116.305 tors. eta vs tors. theta energy: -247.740 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2679.905186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.905186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.410703 (E_RNA) where: Base-Base interactions energy: -1840.098 where: short stacking energy: -761.853 Base-Backbone interact. energy: -4.653 local terms energy: -837.659635 where: bonds (distance) C4'-P energy: -155.274 bonds (distance) P-C4' energy: -156.957 flat angles C4'-P-C4' energy: -166.703 flat angles P-C4'-P energy: -117.435 tors. eta vs tors. theta energy: -241.291 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2627.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.040016 (E_RNA) where: Base-Base interactions energy: -1850.264 where: short stacking energy: -777.429 Base-Backbone interact. energy: -4.839 local terms energy: -774.936868 where: bonds (distance) C4'-P energy: -141.220 bonds (distance) P-C4' energy: -139.663 flat angles C4'-P-C4' energy: -166.942 flat angles P-C4'-P energy: -99.479 tors. eta vs tors. theta energy: -227.633 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2491.388073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.388073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.341799 (E_RNA) where: Base-Base interactions energy: -1734.719 where: short stacking energy: -744.514 Base-Backbone interact. energy: -2.963 local terms energy: -758.659920 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -145.552 flat angles C4'-P-C4' energy: -163.375 flat angles P-C4'-P energy: -98.340 tors. eta vs tors. theta energy: -221.027 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2409.327862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.327862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.727848 (E_RNA) where: Base-Base interactions energy: -1666.679 where: short stacking energy: -720.311 Base-Backbone interact. energy: -5.904 local terms energy: -744.144009 where: bonds (distance) C4'-P energy: -119.428 bonds (distance) P-C4' energy: -145.407 flat angles C4'-P-C4' energy: -168.358 flat angles P-C4'-P energy: -95.768 tors. eta vs tors. theta energy: -215.183 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2345.359565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.359565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.337284 (E_RNA) where: Base-Base interactions energy: -1633.185 where: short stacking energy: -673.608 Base-Backbone interact. energy: -3.872 local terms energy: -712.280343 where: bonds (distance) C4'-P energy: -126.795 bonds (distance) P-C4' energy: -133.702 flat angles C4'-P-C4' energy: -144.964 flat angles P-C4'-P energy: -99.253 tors. eta vs tors. theta energy: -207.566 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2215.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.373722 (E_RNA) where: Base-Base interactions energy: -1551.291 where: short stacking energy: -630.429 Base-Backbone interact. energy: 1.515 local terms energy: -670.597403 where: bonds (distance) C4'-P energy: -120.580 bonds (distance) P-C4' energy: -112.788 flat angles C4'-P-C4' energy: -156.473 flat angles P-C4'-P energy: -91.816 tors. eta vs tors. theta energy: -188.941 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -2184.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.490127 (E_RNA) where: Base-Base interactions energy: -1552.450 where: short stacking energy: -638.118 Base-Backbone interact. energy: -1.775 local terms energy: -635.265493 where: bonds (distance) C4'-P energy: -101.068 bonds (distance) P-C4' energy: -115.529 flat angles C4'-P-C4' energy: -145.057 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -181.716 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2067.410636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.410636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.044282 (E_RNA) where: Base-Base interactions energy: -1462.154 where: short stacking energy: -588.461 Base-Backbone interact. energy: -3.067 local terms energy: -608.824128 where: bonds (distance) C4'-P energy: -117.224 bonds (distance) P-C4' energy: -111.444 flat angles C4'-P-C4' energy: -140.613 flat angles P-C4'-P energy: -84.962 tors. eta vs tors. theta energy: -154.581 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1999.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.290378 (E_RNA) where: Base-Base interactions energy: -1410.629 where: short stacking energy: -583.497 Base-Backbone interact. energy: 7.999 local terms energy: -603.660164 where: bonds (distance) C4'-P energy: -104.452 bonds (distance) P-C4' energy: -117.290 flat angles C4'-P-C4' energy: -140.721 flat angles P-C4'-P energy: -72.294 tors. eta vs tors. theta energy: -168.904 Dist. restrs. and SS energy: 6.653 (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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2772.957632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.957632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.616834 (E_RNA) where: Base-Base interactions energy: -1930.760 where: short stacking energy: -841.320 Base-Backbone interact. energy: -2.471 local terms energy: -842.386069 where: bonds (distance) C4'-P energy: -153.393 bonds (distance) P-C4' energy: -152.334 flat angles C4'-P-C4' energy: -172.119 flat angles P-C4'-P energy: -118.676 tors. eta vs tors. theta energy: -245.864 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2711.962329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.962329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.339817 (E_RNA) where: Base-Base interactions energy: -1866.909 where: short stacking energy: -777.193 Base-Backbone interact. energy: -5.080 local terms energy: -842.351152 where: bonds (distance) C4'-P energy: -149.794 bonds (distance) P-C4' energy: -169.734 flat angles C4'-P-C4' energy: -175.997 flat angles P-C4'-P energy: -108.727 tors. eta vs tors. theta energy: -238.098 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: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2663.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.278697 (E_RNA) where: Base-Base interactions energy: -1862.782 where: short stacking energy: -760.249 Base-Backbone interact. energy: -2.478 local terms energy: -800.018032 where: bonds (distance) C4'-P energy: -134.657 bonds (distance) P-C4' energy: -161.088 flat angles C4'-P-C4' energy: -162.014 flat angles P-C4'-P energy: -106.225 tors. eta vs tors. theta energy: -236.035 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2499.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.465596 (E_RNA) where: Base-Base interactions energy: -1715.154 where: short stacking energy: -725.548 Base-Backbone interact. energy: 0.193 local terms energy: -789.504234 where: bonds (distance) C4'-P energy: -136.119 bonds (distance) P-C4' energy: -155.526 flat angles C4'-P-C4' energy: -146.067 flat angles P-C4'-P energy: -136.120 tors. eta vs tors. theta energy: -215.673 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2418.585225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.585225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.337988 (E_RNA) where: Base-Base interactions energy: -1664.217 where: short stacking energy: -711.032 Base-Backbone interact. energy: 2.372 local terms energy: -760.492849 where: bonds (distance) C4'-P energy: -126.832 bonds (distance) P-C4' energy: -149.363 flat angles C4'-P-C4' energy: -159.396 flat angles P-C4'-P energy: -118.240 tors. eta vs tors. theta energy: -206.661 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2336.456640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.456640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.586322 (E_RNA) where: Base-Base interactions energy: -1620.808 where: short stacking energy: -672.554 Base-Backbone interact. energy: -2.531 local terms energy: -715.246713 where: bonds (distance) C4'-P energy: -129.203 bonds (distance) P-C4' energy: -128.341 flat angles C4'-P-C4' energy: -151.924 flat angles P-C4'-P energy: -106.540 tors. eta vs tors. theta energy: -199.238 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2223.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.010010 (E_RNA) where: Base-Base interactions energy: -1559.228 where: short stacking energy: -632.432 Base-Backbone interact. energy: -0.512 local terms energy: -666.270845 where: bonds (distance) C4'-P energy: -124.822 bonds (distance) P-C4' energy: -117.817 flat angles C4'-P-C4' energy: -143.744 flat angles P-C4'-P energy: -99.646 tors. eta vs tors. theta energy: -180.241 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2145.031796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.031796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.059723 (E_RNA) where: Base-Base interactions energy: -1486.671 where: short stacking energy: -603.953 Base-Backbone interact. energy: -2.981 local terms energy: -660.407864 where: bonds (distance) C4'-P energy: -120.247 bonds (distance) P-C4' energy: -137.966 flat angles C4'-P-C4' energy: -143.324 flat angles P-C4'-P energy: -78.771 tors. eta vs tors. theta energy: -180.099 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2043.534622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.534622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.477544 (E_RNA) where: Base-Base interactions energy: -1432.407 where: short stacking energy: -587.034 Base-Backbone interact. energy: -2.466 local terms energy: -613.605343 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -133.843 flat angles C4'-P-C4' energy: -129.164 flat angles P-C4'-P energy: -85.577 tors. eta vs tors. theta energy: -162.220 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1958.015103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.015103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.726880 (E_RNA) where: Base-Base interactions energy: -1382.157 where: short stacking energy: -547.880 Base-Backbone interact. energy: -4.267 local terms energy: -579.302449 where: bonds (distance) C4'-P energy: -125.411 bonds (distance) P-C4' energy: -101.028 flat angles C4'-P-C4' energy: -123.502 flat angles P-C4'-P energy: -88.137 tors. eta vs tors. theta energy: -141.224 Dist. restrs. and SS energy: 7.712 (S_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: 496 Temperature: 0.900000 Total energy: -2783.351310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.351310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.864627 (E_RNA) where: Base-Base interactions energy: -1930.983 where: short stacking energy: -840.591 Base-Backbone interact. energy: -3.970 local terms energy: -850.911833 where: bonds (distance) C4'-P energy: -153.484 bonds (distance) P-C4' energy: -153.236 flat angles C4'-P-C4' energy: -165.860 flat angles P-C4'-P energy: -119.407 tors. eta vs tors. theta energy: -258.925 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2696.002512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.002512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.166209 (E_RNA) where: Base-Base interactions energy: -1876.034 where: short stacking energy: -794.593 Base-Backbone interact. energy: -2.489 local terms energy: -818.643004 where: bonds (distance) C4'-P energy: -140.552 bonds (distance) P-C4' energy: -140.450 flat angles C4'-P-C4' energy: -185.810 flat angles P-C4'-P energy: -114.792 tors. eta vs tors. theta energy: -237.040 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2621.151047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.151047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.364592 (E_RNA) where: Base-Base interactions energy: -1827.731 where: short stacking energy: -744.110 Base-Backbone interact. energy: -0.910 local terms energy: -793.724112 where: bonds (distance) C4'-P energy: -131.057 bonds (distance) P-C4' energy: -142.317 flat angles C4'-P-C4' energy: -167.813 flat angles P-C4'-P energy: -123.593 tors. eta vs tors. theta energy: -228.944 Dist. restrs. and SS energy: 1.214 (S_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: 496 Temperature: 1.050000 Total energy: -2446.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.709526 (E_RNA) where: Base-Base interactions energy: -1693.450 where: short stacking energy: -692.535 Base-Backbone interact. energy: 1.197 local terms energy: -758.457296 where: bonds (distance) C4'-P energy: -145.331 bonds (distance) P-C4' energy: -142.598 flat angles C4'-P-C4' energy: -169.145 flat angles P-C4'-P energy: -100.707 tors. eta vs tors. theta energy: -200.676 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2418.105147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.105147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.139434 (E_RNA) where: Base-Base interactions energy: -1678.709 where: short stacking energy: -717.021 Base-Backbone interact. energy: -2.717 local terms energy: -739.713606 where: bonds (distance) C4'-P energy: -149.480 bonds (distance) P-C4' energy: -131.510 flat angles C4'-P-C4' energy: -157.718 flat angles P-C4'-P energy: -94.114 tors. eta vs tors. theta energy: -206.892 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: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2332.280655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.280655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.016276 (E_RNA) where: Base-Base interactions energy: -1627.405 where: short stacking energy: -701.604 Base-Backbone interact. energy: -2.611 local terms energy: -706.999704 where: bonds (distance) C4'-P energy: -107.061 bonds (distance) P-C4' energy: -141.119 flat angles C4'-P-C4' energy: -158.624 flat angles P-C4'-P energy: -94.829 tors. eta vs tors. theta energy: -205.367 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2219.562754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.562754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.395310 (E_RNA) where: Base-Base interactions energy: -1539.312 where: short stacking energy: -637.213 Base-Backbone interact. energy: -5.072 local terms energy: -679.012172 where: bonds (distance) C4'-P energy: -130.322 bonds (distance) P-C4' energy: -137.097 flat angles C4'-P-C4' energy: -133.932 flat angles P-C4'-P energy: -85.696 tors. eta vs tors. theta energy: -191.966 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: 496 Temperature: 1.250000 Total energy: -2166.365473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.338766 (E_RNA) where: Base-Base interactions energy: -1533.802 where: short stacking energy: -625.032 Base-Backbone interact. energy: -5.934 local terms energy: -629.602544 where: bonds (distance) C4'-P energy: -90.117 bonds (distance) P-C4' energy: -125.853 flat angles C4'-P-C4' energy: -143.289 flat angles P-C4'-P energy: -91.287 tors. eta vs tors. theta energy: -179.057 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1998.741791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.667081 (E_RNA) where: Base-Base interactions energy: -1368.802 where: short stacking energy: -558.821 Base-Backbone interact. energy: -4.077 local terms energy: -631.787193 where: bonds (distance) C4'-P energy: -127.886 bonds (distance) P-C4' energy: -106.111 flat angles C4'-P-C4' energy: -138.692 flat angles P-C4'-P energy: -97.522 tors. eta vs tors. theta energy: -161.576 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1975.044740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.044740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.138289 (E_RNA) where: Base-Base interactions energy: -1390.445 where: short stacking energy: -586.323 Base-Backbone interact. energy: -1.737 local terms energy: -590.955925 where: bonds (distance) C4'-P energy: -121.417 bonds (distance) P-C4' energy: -119.180 flat angles C4'-P-C4' energy: -109.755 flat angles P-C4'-P energy: -86.843 tors. eta vs tors. theta energy: -153.761 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2770.841971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.841971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.335400 (E_RNA) where: Base-Base interactions energy: -1914.216 where: short stacking energy: -826.168 Base-Backbone interact. energy: -2.959 local terms energy: -857.160829 where: bonds (distance) C4'-P energy: -146.209 bonds (distance) P-C4' energy: -155.163 flat angles C4'-P-C4' energy: -184.357 flat angles P-C4'-P energy: -127.460 tors. eta vs tors. theta energy: -243.972 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2670.952317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.952317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.369346 (E_RNA) where: Base-Base interactions energy: -1852.273 where: short stacking energy: -791.607 Base-Backbone interact. energy: -3.359 local terms energy: -818.737239 where: bonds (distance) C4'-P energy: -138.031 bonds (distance) P-C4' energy: -144.874 flat angles C4'-P-C4' energy: -184.308 flat angles P-C4'-P energy: -112.071 tors. eta vs tors. theta energy: -239.452 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2610.329499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.329499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.575989 (E_RNA) where: Base-Base interactions energy: -1841.140 where: short stacking energy: -762.670 Base-Backbone interact. energy: 1.223 local terms energy: -773.658735 where: bonds (distance) C4'-P energy: -136.971 bonds (distance) P-C4' energy: -145.629 flat angles C4'-P-C4' energy: -151.175 flat angles P-C4'-P energy: -105.481 tors. eta vs tors. theta energy: -234.403 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2490.248733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.248733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.595734 (E_RNA) where: Base-Base interactions energy: -1702.387 where: short stacking energy: -710.170 Base-Backbone interact. energy: -4.596 local terms energy: -786.613117 where: bonds (distance) C4'-P energy: -145.559 bonds (distance) P-C4' energy: -160.458 flat angles C4'-P-C4' energy: -169.914 flat angles P-C4'-P energy: -96.613 tors. eta vs tors. theta energy: -214.069 Dist. restrs. and SS energy: 3.347 (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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2393.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.563815 (E_RNA) where: Base-Base interactions energy: -1642.384 where: short stacking energy: -686.237 Base-Backbone interact. energy: 0.413 local terms energy: -755.592356 where: bonds (distance) C4'-P energy: -139.512 bonds (distance) P-C4' energy: -120.191 flat angles C4'-P-C4' energy: -173.947 flat angles P-C4'-P energy: -108.005 tors. eta vs tors. theta energy: -213.938 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2291.805537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.805537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.345318 (E_RNA) where: Base-Base interactions energy: -1608.561 where: short stacking energy: -664.438 Base-Backbone interact. energy: 0.073 local terms energy: -688.856790 where: bonds (distance) C4'-P energy: -131.056 bonds (distance) P-C4' energy: -131.129 flat angles C4'-P-C4' energy: -142.134 flat angles P-C4'-P energy: -93.160 tors. eta vs tors. theta energy: -191.378 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2195.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.395383 (E_RNA) where: Base-Base interactions energy: -1538.053 where: short stacking energy: -654.109 Base-Backbone interact. energy: -0.529 local terms energy: -660.812841 where: bonds (distance) C4'-P energy: -113.335 bonds (distance) P-C4' energy: -114.207 flat angles C4'-P-C4' energy: -152.667 flat angles P-C4'-P energy: -86.650 tors. eta vs tors. theta energy: -193.953 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2138.161740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.161740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.497539 (E_RNA) where: Base-Base interactions energy: -1505.826 where: short stacking energy: -642.994 Base-Backbone interact. energy: -0.512 local terms energy: -635.159338 where: bonds (distance) C4'-P energy: -114.614 bonds (distance) P-C4' energy: -123.210 flat angles C4'-P-C4' energy: -143.580 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -172.097 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -2032.370616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.370616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.387130 (E_RNA) where: Base-Base interactions energy: -1438.214 where: short stacking energy: -570.697 Base-Backbone interact. energy: -3.038 local terms energy: -597.134978 where: bonds (distance) C4'-P energy: -89.989 bonds (distance) P-C4' energy: -116.877 flat angles C4'-P-C4' energy: -144.654 flat angles P-C4'-P energy: -86.385 tors. eta vs tors. theta energy: -159.230 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1989.781248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.781248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.591683 (E_RNA) where: Base-Base interactions energy: -1395.302 where: short stacking energy: -540.631 Base-Backbone interact. energy: 3.381 local terms energy: -600.670934 where: bonds (distance) C4'-P energy: -123.209 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -140.202 flat angles P-C4'-P energy: -84.722 tors. eta vs tors. theta energy: -154.876 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2765.397726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.397726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.669125 (E_RNA) where: Base-Base interactions energy: -1890.655 where: short stacking energy: -783.751 Base-Backbone interact. energy: -2.804 local terms energy: -875.210438 where: bonds (distance) C4'-P energy: -157.036 bonds (distance) P-C4' energy: -158.530 flat angles C4'-P-C4' energy: -180.307 flat angles P-C4'-P energy: -118.075 tors. eta vs tors. theta energy: -261.262 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: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2684.675741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.675741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.743631 (E_RNA) where: Base-Base interactions energy: -1873.763 where: short stacking energy: -791.135 Base-Backbone interact. energy: -4.023 local terms energy: -808.957483 where: bonds (distance) C4'-P energy: -157.398 bonds (distance) P-C4' energy: -137.913 flat angles C4'-P-C4' energy: -166.756 flat angles P-C4'-P energy: -115.475 tors. eta vs tors. theta energy: -231.416 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2623.249012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.249012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.752619 (E_RNA) where: Base-Base interactions energy: -1831.253 where: short stacking energy: -758.326 Base-Backbone interact. energy: -6.139 local terms energy: -788.360975 where: bonds (distance) C4'-P energy: -154.350 bonds (distance) P-C4' energy: -143.910 flat angles C4'-P-C4' energy: -155.638 flat angles P-C4'-P energy: -117.745 tors. eta vs tors. theta energy: -216.718 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2457.335779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.335779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.639171 (E_RNA) where: Base-Base interactions energy: -1695.546 where: short stacking energy: -716.497 Base-Backbone interact. energy: -1.621 local terms energy: -762.472796 where: bonds (distance) C4'-P energy: -138.448 bonds (distance) P-C4' energy: -139.062 flat angles C4'-P-C4' energy: -163.407 flat angles P-C4'-P energy: -109.765 tors. eta vs tors. theta energy: -211.790 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2404.887879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.887879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.552273 (E_RNA) where: Base-Base interactions energy: -1651.574 where: short stacking energy: -716.092 Base-Backbone interact. energy: -2.576 local terms energy: -753.402173 where: bonds (distance) C4'-P energy: -131.635 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -156.917 flat angles P-C4'-P energy: -106.267 tors. eta vs tors. theta energy: -205.388 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2356.748368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.748368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.610325 (E_RNA) where: Base-Base interactions energy: -1623.674 where: short stacking energy: -660.826 Base-Backbone interact. energy: 2.348 local terms energy: -739.284470 where: bonds (distance) C4'-P energy: -148.928 bonds (distance) P-C4' energy: -144.396 flat angles C4'-P-C4' energy: -146.667 flat angles P-C4'-P energy: -92.773 tors. eta vs tors. theta energy: -206.520 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2221.245898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.245898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.761726 (E_RNA) where: Base-Base interactions energy: -1527.834 where: short stacking energy: -623.562 Base-Backbone interact. energy: 9.306 local terms energy: -707.234542 where: bonds (distance) C4'-P energy: -132.846 bonds (distance) P-C4' energy: -138.990 flat angles C4'-P-C4' energy: -154.066 flat angles P-C4'-P energy: -102.181 tors. eta vs tors. theta energy: -179.152 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2140.518007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.518007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.315205 (E_RNA) where: Base-Base interactions energy: -1516.645 where: short stacking energy: -630.698 Base-Backbone interact. energy: 2.846 local terms energy: -632.516509 where: bonds (distance) C4'-P energy: -110.886 bonds (distance) P-C4' energy: -123.617 flat angles C4'-P-C4' energy: -147.749 flat angles P-C4'-P energy: -78.353 tors. eta vs tors. theta energy: -171.912 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -2052.755148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.755148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.828001 (E_RNA) where: Base-Base interactions energy: -1459.516 where: short stacking energy: -589.247 Base-Backbone interact. energy: 4.468 local terms energy: -603.779564 where: bonds (distance) C4'-P energy: -113.432 bonds (distance) P-C4' energy: -114.195 flat angles C4'-P-C4' energy: -131.878 flat angles P-C4'-P energy: -90.943 tors. eta vs tors. theta energy: -153.331 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1907.253879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.253879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.944737 (E_RNA) where: Base-Base interactions energy: -1346.359 where: short stacking energy: -526.894 Base-Backbone interact. energy: 3.491 local terms energy: -570.076584 where: bonds (distance) C4'-P energy: -128.917 bonds (distance) P-C4' energy: -128.642 flat angles C4'-P-C4' energy: -132.850 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -119.024 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2710.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.900659 (E_RNA) where: Base-Base interactions energy: -1850.973 where: short stacking energy: -784.778 Base-Backbone interact. energy: -5.181 local terms energy: -857.746640 where: bonds (distance) C4'-P energy: -153.942 bonds (distance) P-C4' energy: -167.513 flat angles C4'-P-C4' energy: -183.054 flat angles P-C4'-P energy: -115.398 tors. eta vs tors. theta energy: -237.839 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2717.836980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.836980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.124889 (E_RNA) where: Base-Base interactions energy: -1897.956 where: short stacking energy: -805.892 Base-Backbone interact. energy: -3.176 local terms energy: -818.993656 where: bonds (distance) C4'-P energy: -141.051 bonds (distance) P-C4' energy: -144.344 flat angles C4'-P-C4' energy: -167.993 flat angles P-C4'-P energy: -121.725 tors. eta vs tors. theta energy: -243.880 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: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2671.286673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.286673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.157104 (E_RNA) where: Base-Base interactions energy: -1838.178 where: short stacking energy: -757.400 Base-Backbone interact. energy: 3.168 local terms energy: -838.147545 where: bonds (distance) C4'-P energy: -144.732 bonds (distance) P-C4' energy: -155.941 flat angles C4'-P-C4' energy: -169.296 flat angles P-C4'-P energy: -126.055 tors. eta vs tors. theta energy: -242.123 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2492.013855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.013855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.291750 (E_RNA) where: Base-Base interactions energy: -1714.172 where: short stacking energy: -753.925 Base-Backbone interact. energy: -2.208 local terms energy: -778.911041 where: bonds (distance) C4'-P energy: -133.725 bonds (distance) P-C4' energy: -136.996 flat angles C4'-P-C4' energy: -168.932 flat angles P-C4'-P energy: -112.428 tors. eta vs tors. theta energy: -226.830 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2401.762965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.762965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.900966 (E_RNA) where: Base-Base interactions energy: -1656.461 where: short stacking energy: -667.426 Base-Backbone interact. energy: -3.658 local terms energy: -746.782277 where: bonds (distance) C4'-P energy: -140.993 bonds (distance) P-C4' energy: -145.542 flat angles C4'-P-C4' energy: -159.615 flat angles P-C4'-P energy: -104.999 tors. eta vs tors. theta energy: -195.634 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2345.249979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.249979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.629155 (E_RNA) where: Base-Base interactions energy: -1633.352 where: short stacking energy: -658.312 Base-Backbone interact. energy: -2.580 local terms energy: -714.697968 where: bonds (distance) C4'-P energy: -131.813 bonds (distance) P-C4' energy: -128.881 flat angles C4'-P-C4' energy: -148.257 flat angles P-C4'-P energy: -113.370 tors. eta vs tors. theta energy: -192.377 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2228.330402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.330402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.006148 (E_RNA) where: Base-Base interactions energy: -1551.731 where: short stacking energy: -645.457 Base-Backbone interact. energy: -3.481 local terms energy: -677.793873 where: bonds (distance) C4'-P energy: -118.055 bonds (distance) P-C4' energy: -128.156 flat angles C4'-P-C4' energy: -144.837 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -182.034 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: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -2181.640140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.640140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.306213 (E_RNA) where: Base-Base interactions energy: -1534.385 where: short stacking energy: -626.037 Base-Backbone interact. energy: -1.428 local terms energy: -652.492982 where: bonds (distance) C4'-P energy: -102.966 bonds (distance) P-C4' energy: -138.766 flat angles C4'-P-C4' energy: -131.373 flat angles P-C4'-P energy: -84.950 tors. eta vs tors. theta energy: -194.438 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -2117.783204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.783204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.267584 (E_RNA) where: Base-Base interactions energy: -1482.845 where: short stacking energy: -624.250 Base-Backbone interact. energy: -2.266 local terms energy: -635.156703 where: bonds (distance) C4'-P energy: -99.003 bonds (distance) P-C4' energy: -140.263 flat angles C4'-P-C4' energy: -148.948 flat angles P-C4'-P energy: -77.662 tors. eta vs tors. theta energy: -169.280 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1976.877999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.877999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.807905 (E_RNA) where: Base-Base interactions energy: -1408.049 where: short stacking energy: -569.110 Base-Backbone interact. energy: 2.508 local terms energy: -579.266738 where: bonds (distance) C4'-P energy: -130.040 bonds (distance) P-C4' energy: -114.611 flat angles C4'-P-C4' energy: -115.599 flat angles P-C4'-P energy: -79.493 tors. eta vs tors. theta energy: -139.523 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2759.338361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.338361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.825557 (E_RNA) where: Base-Base interactions energy: -1934.604 where: short stacking energy: -810.224 Base-Backbone interact. energy: -3.954 local terms energy: -823.267440 where: bonds (distance) C4'-P energy: -152.427 bonds (distance) P-C4' energy: -130.890 flat angles C4'-P-C4' energy: -179.266 flat angles P-C4'-P energy: -117.374 tors. eta vs tors. theta energy: -243.312 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2702.917788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.917788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.292582 (E_RNA) where: Base-Base interactions energy: -1872.925 where: short stacking energy: -812.624 Base-Backbone interact. energy: -0.349 local terms energy: -832.018822 where: bonds (distance) C4'-P energy: -149.002 bonds (distance) P-C4' energy: -150.031 flat angles C4'-P-C4' energy: -171.526 flat angles P-C4'-P energy: -111.238 tors. eta vs tors. theta energy: -250.221 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: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2649.433728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.433728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.067893 (E_RNA) where: Base-Base interactions energy: -1860.321 where: short stacking energy: -755.369 Base-Backbone interact. energy: -5.760 local terms energy: -785.986972 where: bonds (distance) C4'-P energy: -146.703 bonds (distance) P-C4' energy: -124.768 flat angles C4'-P-C4' energy: -173.370 flat angles P-C4'-P energy: -105.084 tors. eta vs tors. theta energy: -236.062 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2540.010678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.010678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.243280 (E_RNA) where: Base-Base interactions energy: -1751.968 where: short stacking energy: -728.936 Base-Backbone interact. energy: -4.594 local terms energy: -785.680625 where: bonds (distance) C4'-P energy: -147.984 bonds (distance) P-C4' energy: -141.826 flat angles C4'-P-C4' energy: -164.387 flat angles P-C4'-P energy: -105.577 tors. eta vs tors. theta energy: -225.907 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2433.794016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.794016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.766527 (E_RNA) where: Base-Base interactions energy: -1660.761 where: short stacking energy: -692.854 Base-Backbone interact. energy: -0.505 local terms energy: -774.500599 where: bonds (distance) C4'-P energy: -148.886 bonds (distance) P-C4' energy: -147.163 flat angles C4'-P-C4' energy: -172.436 flat angles P-C4'-P energy: -100.346 tors. eta vs tors. theta energy: -205.670 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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2328.152479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.152479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.458800 (E_RNA) where: Base-Base interactions energy: -1625.342 where: short stacking energy: -665.837 Base-Backbone interact. energy: -4.065 local terms energy: -704.052196 where: bonds (distance) C4'-P energy: -115.881 bonds (distance) P-C4' energy: -143.763 flat angles C4'-P-C4' energy: -155.777 flat angles P-C4'-P energy: -102.652 tors. eta vs tors. theta energy: -185.980 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2221.851351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.851351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.128977 (E_RNA) where: Base-Base interactions energy: -1534.114 where: short stacking energy: -618.367 Base-Backbone interact. energy: -2.226 local terms energy: -694.789245 where: bonds (distance) C4'-P energy: -113.878 bonds (distance) P-C4' energy: -130.493 flat angles C4'-P-C4' energy: -148.780 flat angles P-C4'-P energy: -110.241 tors. eta vs tors. theta energy: -191.397 Dist. restrs. and SS energy: 9.278 (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: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2126.637126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.637126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.030445 (E_RNA) where: Base-Base interactions energy: -1494.640 where: short stacking energy: -607.828 Base-Backbone interact. energy: -3.760 local terms energy: -632.630665 where: bonds (distance) C4'-P energy: -112.097 bonds (distance) P-C4' energy: -124.502 flat angles C4'-P-C4' energy: -145.513 flat angles P-C4'-P energy: -76.566 tors. eta vs tors. theta energy: -173.953 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2025.989634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.989634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.844541 (E_RNA) where: Base-Base interactions energy: -1465.275 where: short stacking energy: -582.133 Base-Backbone interact. energy: -0.812 local terms energy: -563.757516 where: bonds (distance) C4'-P energy: -119.964 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -131.334 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -136.833 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1972.877872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.877872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.486037 (E_RNA) where: Base-Base interactions energy: -1386.543 where: short stacking energy: -548.126 Base-Backbone interact. energy: -0.617 local terms energy: -594.325760 where: bonds (distance) C4'-P energy: -134.909 bonds (distance) P-C4' energy: -109.833 flat angles C4'-P-C4' energy: -119.399 flat angles P-C4'-P energy: -85.927 tors. eta vs tors. theta energy: -144.258 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2745.371824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.371824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.791505 (E_RNA) where: Base-Base interactions energy: -1896.434 where: short stacking energy: -790.366 Base-Backbone interact. energy: 0.107 local terms energy: -851.464576 where: bonds (distance) C4'-P energy: -154.589 bonds (distance) P-C4' energy: -169.682 flat angles C4'-P-C4' energy: -173.606 flat angles P-C4'-P energy: -112.557 tors. eta vs tors. theta energy: -241.032 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2703.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.659880 (E_RNA) where: Base-Base interactions energy: -1875.740 where: short stacking energy: -802.095 Base-Backbone interact. energy: -4.696 local terms energy: -827.223173 where: bonds (distance) C4'-P energy: -156.084 bonds (distance) P-C4' energy: -150.419 flat angles C4'-P-C4' energy: -164.771 flat angles P-C4'-P energy: -116.786 tors. eta vs tors. theta energy: -239.163 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: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2632.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.083207 (E_RNA) where: Base-Base interactions energy: -1812.518 where: short stacking energy: -751.159 Base-Backbone interact. energy: 3.301 local terms energy: -826.866214 where: bonds (distance) C4'-P energy: -152.968 bonds (distance) P-C4' energy: -156.520 flat angles C4'-P-C4' energy: -168.061 flat angles P-C4'-P energy: -116.354 tors. eta vs tors. theta energy: -232.962 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2529.167514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.167514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.518885 (E_RNA) where: Base-Base interactions energy: -1759.143 where: short stacking energy: -722.600 Base-Backbone interact. energy: -2.126 local terms energy: -771.249965 where: bonds (distance) C4'-P energy: -133.450 bonds (distance) P-C4' energy: -152.160 flat angles C4'-P-C4' energy: -164.771 flat angles P-C4'-P energy: -97.466 tors. eta vs tors. theta energy: -223.403 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2452.042003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.042003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.097847 (E_RNA) where: Base-Base interactions energy: -1695.130 where: short stacking energy: -724.899 Base-Backbone interact. energy: -0.565 local terms energy: -758.403192 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -148.462 flat angles C4'-P-C4' energy: -166.525 flat angles P-C4'-P energy: -110.194 tors. eta vs tors. theta energy: -209.912 Dist. restrs. and SS energy: 2.056 (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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2354.713706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.713706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.599173 (E_RNA) where: Base-Base interactions energy: -1616.051 where: short stacking energy: -676.027 Base-Backbone interact. energy: -3.124 local terms energy: -737.424761 where: bonds (distance) C4'-P energy: -130.539 bonds (distance) P-C4' energy: -136.210 flat angles C4'-P-C4' energy: -161.971 flat angles P-C4'-P energy: -110.569 tors. eta vs tors. theta energy: -198.135 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2221.730480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.730480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.657349 (E_RNA) where: Base-Base interactions energy: -1530.025 where: short stacking energy: -616.422 Base-Backbone interact. energy: -5.529 local terms energy: -693.103277 where: bonds (distance) C4'-P energy: -134.553 bonds (distance) P-C4' energy: -124.544 flat angles C4'-P-C4' energy: -169.859 flat angles P-C4'-P energy: -80.015 tors. eta vs tors. theta energy: -184.133 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -2134.612575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.612575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.480667 (E_RNA) where: Base-Base interactions energy: -1474.394 where: short stacking energy: -605.702 Base-Backbone interact. energy: -3.253 local terms energy: -659.833807 where: bonds (distance) C4'-P energy: -122.545 bonds (distance) P-C4' energy: -131.146 flat angles C4'-P-C4' energy: -149.470 flat angles P-C4'-P energy: -90.028 tors. eta vs tors. theta energy: -166.644 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -2007.962674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.962674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.697152 (E_RNA) where: Base-Base interactions energy: -1444.973 where: short stacking energy: -610.219 Base-Backbone interact. energy: 3.028 local terms energy: -572.752771 where: bonds (distance) C4'-P energy: -96.233 bonds (distance) P-C4' energy: -119.339 flat angles C4'-P-C4' energy: -129.168 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -167.443 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1951.625659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.625659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.537354 (E_RNA) where: Base-Base interactions energy: -1390.403 where: short stacking energy: -556.200 Base-Backbone interact. energy: 7.596 local terms energy: -573.730143 where: bonds (distance) C4'-P energy: -105.218 bonds (distance) P-C4' energy: -97.314 flat angles C4'-P-C4' energy: -142.524 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -147.374 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 113769676 moves confirmed later: 122076834 all moves confirmed: 235846510 percent of confirmed moves: 29.480814 current total energy: -2605.021159 recalc. total energy: -2605.021159 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 116548973 moves confirmed later: 125480447 all moves confirmed: 242029420 percent of confirmed moves: 30.253677 current total energy: -2601.313345 recalc. total energy: -2601.313345 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 115258850 moves confirmed later: 123947608 all moves confirmed: 239206458 percent of confirmed moves: 29.900807 current total energy: -2584.684953 recalc. total energy: -2584.684953 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 128701473 moves confirmed later: 141628064 all moves confirmed: 270329537 percent of confirmed moves: 33.791192 current total energy: -2375.038414 recalc. total energy: -2375.038414 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 145243427 moves confirmed later: 163566795 all moves confirmed: 308810222 percent of confirmed moves: 38.601278 current total energy: -2303.031865 recalc. total energy: -2303.031865 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 134228246 moves confirmed later: 149265329 all moves confirmed: 283493575 percent of confirmed moves: 35.436697 current total energy: -2143.237282 recalc. total energy: -2143.237282 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 138040599 moves confirmed later: 153905409 all moves confirmed: 291946008 percent of confirmed moves: 36.493251 current total energy: -2107.667827 recalc. total energy: -2107.667827 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 138216996 moves confirmed later: 154589654 all moves confirmed: 292806650 percent of confirmed moves: 36.600831 current total energy: -2086.334914 recalc. total energy: -2086.334914 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 142298161 moves confirmed later: 160003578 all moves confirmed: 302301739 percent of confirmed moves: 37.787717 current total energy: -1858.163028 recalc. total energy: -1858.163028 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 136597781 moves confirmed later: 152064413 all moves confirmed: 288662194 percent of confirmed moves: 36.082774 current total energy: -1679.244009 recalc. total energy: -1679.244009 out arg RESULTS//1/2-968ce084_01 Time of doing 8000000 iterations: 49462.204 seconds